ITCMDBv1
IngredientID 7184

Myrtenal

C10H14O

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7184
Core Entity Id
11167
Source Entity Count
1
Preferred Name
Myrtenal
Name En
Pubchem Id
10888107
Smiles Canonical
CC1(C)[C@@H]2CC=C(C=O)[C@H]1C2
Molecular Formula
C10H14O
Molecular Weight
150.2210
Inchikey
KMRMUZKLFIEVAO-UHFFFAOYSA-N
Inchi
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3
Isomeric Smiles
CC1(C2CC=C(C1C2)C=O)C
Cas Id
Ob Score
35.1690
Mol Logp
2.1777
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5230
Polar Surface Area
17.0700
Molecular Volume
137.1900
Alogp
2.0380

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)-Myrtenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5R)-5-Isopropyl-2-Methyl-1-Cyclohex-2-Enone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-MYRTENAL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Myrtenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Myrtenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R)-myrtenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r)-(-)-myrtenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r)-(-)-myrtenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5R)-5-Isopropyl-2-Methyl-1-Cyclohex-2-Enone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5R)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5S)-5-Isopropyl-2-Methyl-1-Cyclohex-2-Enone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5S)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5r)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5r)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5s)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5s)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benihinal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benihinal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myrtenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrtenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Myrtenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(5R)-1-isopropyl-2-methyl-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(5R)-1-isopropyl-2-methyl-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-(-)-Myrtenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-(-)-Myrtenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-Myrtenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-Myrtenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R)-2-methyl-5-(1-methylethyl)cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-2-methyl-5-(1-methylethyl)cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R)-2-methyl-5-propan-2-yl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R)-5-isopropyl-2-methyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-isopropyl-2-methyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(-)-carvotanacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-carvotanacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-5-isopropyl-2-methyl-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-5-isopropyl-2-methyl-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Norpinene-2-carboxaldehyde, 6,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Norpinene-2-carboxaldehyde, 6,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
33375-08-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
33375-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
499-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
499-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
564-94-3
Role
alias
Source
HERB_v2
Preferred
No
Name
564-94-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:171922
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:171922
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:61551
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:61551
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carvotanacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Carvotanacetone, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-myrtenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-myrtenal
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201227980
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201227980
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epitope ID:141513
Role
alias
Source
HERB_v2
Preferred
No
Name
Epitope ID:141513
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myrtenal
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11902484
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11902484
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11902533
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11902533
Role
alias
Source
itcmdb_public
Preferred
No
Name
WPGPCDVQHXOMQP-VIFPVBQESA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
WPGPCDVQHXOMQP-VIFPVBQESA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-6-en-2-one, (S)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-6-en-2-one, (S)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
P -menth-1-en-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p -menth-1-en-6-one
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(-)-Myrtenal(5R)-5-Isopropyl-2-Methyl-1-Cyclohex-2-Enone(1R)-myrtenal(1r)-(-)-myrtenal(5S)-5-Isopropyl-2-Methyl-1-Cyclohex-2-EnoneBenihinal独活花椒DU HUOZanthoxylum schinifoliumDoubleteeth Pubescent AngelicaPricklyash peel(+)-Myrtenal(-)-(5R)-1-isopropyl-2-methyl-2-cyclohexen-1-one(1S)-Myrtenal(5R)-2-methyl-5-(1-methylethyl)cyclohex-2-en-1-one(5R)-2-methyl-5-propan-2-yl-cyclohex-2-en-1-one(5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one(5R)-5-isopropyl-2-methyl-cyclohex-2-en-1-one(5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one(5S)-5-isopropyl-2-methyl-cyclohex-2-en-1-one(R)-(-)-carvotanacetone(R)-5-isopropyl-2-methyl-2-cyclohexen-1-one2-Cyclohexen-1-one, 2-methyl-5-(1-methylethyl)-, (S)-2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene2-Norpinene-2-carboxaldehyde, 6,6-dimethyl-33375-08-5499-71-8564-94-36,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehydeBicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-CHEBI:171922CHEBI:61551CarvotanacetoneCarvotanacetone, (+)-D-myrtenalDTXSID201227980Epitope ID:141513SCHEMBL11902484SCHEMBL11902533WPGPCDVQHXOMQP-VIFPVBQESA-Np-Menth-6-en-2-one, (S)-(+)-17.温里药(11-13)interior-warming medicinalP -menth-1-en-6-one

Cross References

Trusted external identifiers retained for this final record.

Cas
23727-16-4499-71-833375-08-5
Hit
C0609
Herb
HBIN003175HBIN011902HBIN011931HBIN017733HBIN036185HBIN036186HBIN040284
Npass
NPC105585NPC108663NPC16070NPC264644
Tcmid
1521124428333673336836571
Tcmsp
MOL000248MOL001120MOL001245MOL004656
Sym Map
SMIT00093SMIT02891SMIT03694SMIT06541SMIT19670SMIT22541
Tcm Id
24711843
Pub Chem
108881071201529611306432475
Tcmbank
TCMBANKIN001597TCMBANKIN009051TCMBANKIN016365TCMBANKIN051821TCMBANKIN053883TCMBANKIN059511TCMBANKIN015030
Etcm Ingredient
(-)-MYRTENAL(1R)-myrtenal(5R)-5-isopropyl-2-methyl-1-cyclohex-2-enone
Itcmdb Generated
ITX-INGREDIENT-061CC70ADD96ITX-INGREDIENT-465FBDB45B34ITX-INGREDIENT-5B11A0F5315FITX-INGREDIENT-8A2CE14F30A4ITX-INGREDIENT-C68DCB6A767BITX-INGREDIENT-DB19AC6A4B03ITX-INGREDIENT-F652914C347B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09579
Jx
2.2781
Jy
2.30194
Bic
0.8131
Cic
0.36363
Phi
1.26397
Sic
0.89488
Log D
2.038
Sc 0
11
Sc 1
12
Sc 2
19
Type
Other ingredients
Alog P
2.038
Chi 0
8.06047
Chi 1
5.15903
Chi 2
5.10616
In Ch I
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1
Mol Wt
150.221152.237
Pmi X
39.398539.5602
Energy
37.9839.59
Sc 3 C
7
Sc 3 P
27
Smiles
C([H])(=O)C1=C([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H]CC1(C2CC=C(C1C2)C=O)CCC1=CCC(CC1=O)C(C)C[C@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C1([H])[H])C(C([H])=O)=C([H])C2([H])[H]
Zagreb
62
37 Flag
37
Chi 3 C
1.33953
Chi 3 P
4.52564
Chi V 0
7.13186
Chi V 1
4.31207
Chi V 2
4.36425
C Count
10
Kappa 1
7.63888
Kappa 2
2.24376
Kappa 3
0.87791
Mol Log P
2.17772.567800000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
45.514
Chi 3 Ch
0
Dipole X
-0.946741.5757
Dipole Y
-1.137430.25788
Dipole Z
-0.9929-1.16429
Iac Mean
1.18296
In Ch Ikey
KMRMUZKLFIEVAO-UHFFFAOYSA-NWPGPCDVQHXOMQP-SECBINFHSA-NWPGPCDVQHXOMQP-VIFPVBQESA-N
Is Chiral
0
Ob Score
35.16899835.168998435.16940.78589540.785895340.7858953;41.2515242152.89952.89930952.89930911
Suppress
0
Tcm Name
独活花椒
Admet Bbb
0.202
Chi V 3 C
1.2533
Chi V 3 P
3.64704
Es Sum D O
10.614
Es Sum T N
0
E Adj Equ
119.888
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.845250.85107
Jurs Rncg
0.46618
Jurs Rncs
21.278922.0781
Jurs Rpcg
1
Jurs Rpcs
33.572136.9535
Jurs Rpsa
0.148920.15474
Jurs Sasa
306.033306.493
Jurs Tasa
258.675260.848
Jurs Tpsa
45.644347.3586
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
37.698937.8085
Shadow Xz
32.841532.953
Shadow Yz
29.707329.7362
Shadow Nu
1.180821.19802
Tcm Name2
DU HUOZanthoxylum schinifolium
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/Myrtenal.mol2/TCM_database/2003_3d_all/6119.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.880211.88297
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.08041
Kappa 2 Am
1.96369
Kappa 3 Am
0.74077
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.165
Es Sum Dss C
1.053
Es Sum S Ch3
4.56
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-232.586-238.889
Jurs Dpsa 3
30.342430.4177
Jurs Fnsa 1
0.879430.89029
Jurs Fnsa 2
-0.56258-0.56953
Jurs Fnsa 3
-0.08146-0.08344
Jurs Fpsa 1
0.10970.12056
Jurs Fpsa 2
0.015960.01754
Jurs Fpsa 3
0.015960.01754
Jurs Pnsa 1
269.539272.461
Jurs Pnsa 2
-172.424-174.294
Jurs Pnsa 3
-24.965-25.5324
Jurs Ppsa 1
33.572136.9535
Jurs Ppsa 3
4.885345.37739
Jurs Wnsa 1
82.611783.3821
Jurs Wnsa 2
-52.8468-53.3396
Jurs Wnsa 3
-7.6516-7.81375
Jurs Wpsa 1
10.274211.326
Jurs Wpsa 3
1.495071.64813
Num Pi Bonds
0
Tcm Name En
Doubleteeth Pubescent AngelicaPricklyash peel
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
17.3
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.37
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.411
Es Sum Sss Nh
0
Es Sum Ssss C
0.407
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.038
Admet Ext Ppb
-1.33617
Drug Likeness
0.5230.564
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.402671.40761
Shadow Xyfrac
0.644980.64667
Shadow Xzfrac
0.588850.59442
Shadow Yzfrac
0.602310.60714
Strain Energy
3.735.63
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
311.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.07718.18801
Shadow Ylength
7.159127.21755
Shadow Zlength
6.834586.84022
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C2CC=C(C1C2)C=O)CCC1=CC[C@@H](CC1=O)C(C)CCC1=CC[C@H](CC1=O)C(C)C
Molecular Savol
269.883
Molecule Weight
152.26178.3
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4428
Admet Solubility
-2.917
Canonical Smiles
CC1(C2CC=C(C1C2)C=O)CCC1=CCC(CC1=O)C(C)C
Herb Alias Names
Myrtenal564-94-3Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehydeD-myrtenal(+)-Myrtenal(1S)-Myrtenal2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene2-Norpinene-2-carboxaldehyde, 6,6-dimethyl-
Minimized Energy
33.9634.25
Molecular Weight
150.100152.120
Molecular Volume
137.19
Molecular Weight
150.218150.22 g/mol152.23
Molecule Formula
C10H14O
Num Macro Chains
0
Molecular Formula
C10H14OC10H16O
Molecular Formula
C10H14OC10H16O
Molecular Formula
C10H14OC10H16O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.239
Admet Ext Hepatotoxic
-7.52842
Admet Unknown Alog P98
0
Molecular Surface Area
169.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
8.83051
Fda Maximum Daily Dose (Fdamdd)
0.0990.967
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8357
Admet Ext Ppb Applicability#Mdpvalue
0.9985
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
8.56279
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.029891
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.675804
Quantitative Estimate Of Drug Likeness（Qed）
0.5230.564