Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5211
- Core Entity Id
- 8979
- Source Entity Count
- 1
- Preferred Name
- A-selinene
- Name En
- Pubchem Id
- 10123
- Smiles Canonical
- C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- OZQAPQSEYFAMCY-QLFBSQMISA-N
- Inchi
- InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3
- Isomeric Smiles
- CC1=CCCC2(C1CC(CC2)C(=C)C)C
- Cas Id
- 473-13-2
- Ob Score
- 16.3760
- Mol Logp
- 4.7252
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5420
- Polar Surface Area
- 0.0000
- Molecular Volume
- 204.0800
- Alogp
- 4.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,4Ar,8Ar)-3-Isopropenyl-5,8A-Dimethyl-2,3,4,4A,7,8-Hexahydro-1H-Naphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,4As,8Ar)-3-Isopropenyl-5,8A-Dimethyl-2,3,4,4A,7,8-Hexahydro-1H-Naphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
A-Selinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-alpha-selinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-alpha-selinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,4Ar,8Ar)-3-Isopropenyl-5,8A-Dimethyl-2,3,4,4A,7,8-Hexahydro-1H-Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,4As,8Ar)-3-Isopropenyl-5,8A-Dimethyl-2,3,4,4A,7,8-Hexahydro-1H-Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,4aR,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,4aS,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,4aS,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r,4ar,8ar)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1h-naphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,4ar,8ar)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1h-naphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,4as,8ar)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1h-naphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,4as,8ar)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1h-naphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
A-Selinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
A-selinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
A-selinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-Selinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-Selinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-selinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-alpha-Selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-alpha-Selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(prop-1-en-2-yl)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(prop-1-en-2-yl)naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,8aS)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,8aS)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4aS,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
1,4a-dimethyl-7-(1-methylethenyl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4a-dimethyl-7-(1-methylethenyl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
35387-23-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
35387-23-6
Role
alias
Source
HERB_v2
Preferred
No
Name
473-13-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-13-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-epi-alpha-selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-epi-alpha-selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta,7beta,10beta-eudesma-3,11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta,7beta,10beta-eudesma-3,11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Eudesma-3,11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Eudesma-3,11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epi--.alpha.-selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-.alpha.-Selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
8a-epi-alpha-Selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
8a-epi-alpha-Selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
99ZHA8F274
Role
alias
Source
itcmdb_public
Preferred
No
Name
99ZHA8F274
Role
alias
Source
HERB_v2
Preferred
No
Name
C20163
Role
alias
Source
itcmdb_public
Preferred
No
Name
C20163
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:59961
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:59961
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63445
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63445
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesma-3,11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesma-3,11-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 3,4,4a,5,6,7,8,8a-octahydro-7-isopropylene-1,4a-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 3,4,4a,5,6,7,8,8a-octahydro-7-isopropylene-1,4a-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
OZQAPQSEYFAMCY-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
OZQAPQSEYFAMCY-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27132627
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27132627
Role
alias
Source
HERB_v2
Preferred
No
Name
SELINA-3,11-DIENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SELINA-3,11-DIENE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-99ZHA8F274
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-99ZHA8F274
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Eudesmene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Eudesmene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Selinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Selinine
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-a-Selinene
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-a-Selinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4Ar,8Ar)-3-Isopropenyl-5,8A-Dimethyl-2,3,4,4A,7,8-Hexahydro-1H-Naphthalene(3R,4As,8Ar)-3-Isopropenyl-5,8A-Dimethyl-2,3,4,4A,7,8-Hexahydro-1H-Naphthalene(-)-alpha-selineneAlpha-Selinene香附XIANH FU(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene(2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene(2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(prop-1-en-2-yl)naphthalene(2R,4aR,8aS)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene(3R,4aS,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene1,4a-dimethyl-7-(1-methylethenyl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene35387-23-6473-13-25-epi-alpha-selinene5beta,7beta,10beta-eudesma-3,11-diene5beta-Eudesma-3,11-diene7-epi--.alpha.-selinene7-epi-.alpha.-Selinene8a-epi-alpha-Selinene99ZHA8F274C20163CHEBI:59961CHEBI:63445Eudesma-3,11-dieneNaphthalene, 3,4,4a,5,6,7,8,8a-octahydro-7-isopropylene-1,4a-dimethyl-OZQAPQSEYFAMCY-UHFFFAOYSA-NQ27132627SELINA-3,11-DIENEUNII-99ZHA8F274a-Eudesmenealpha-Selinineepi-a-Selinene5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
473-13-2
Herb
HBIN009514HBIN009516HBIN015671HBIN015672HBIN017049
Npass
NPC246543NPC277NPC62498NPC71811NPC92085
Tcmid
2530734321352633530239865
Tcmsp
MOL001183MOL002112MOL004033MOL004334MOL004717
Sym Map
SMIT03641SMIT04416SMIT06018SMIT06271SMIT06582SMIT17659SMIT18825
Tcm Id
6879
Pub Chem
101231085661411052745
Tcmbank
TCMBANKIN003355TCMBANKIN003502TCMBANKIN037637
Etcm Ingredient
(3R,4aS,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalenealpha-Selinene
Itcmdb Generated
ITX-INGREDIENT-1A0B29F119F7ITX-INGREDIENT-1A301B78DE0FITX-INGREDIENT-A55173816C17
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
2.19142
Jy
2.19142
Bic
0.79695
Cic
0.58365
Phi
2.78764
Sic
0.8506
Log D
4.753
Sc 0
15
Sc 1
16
Sc 2
24
Type
Other ingredients
Alog P
4.753
Chi 0
11.052
Chi 1
7.02749
Chi 2
6.9085
In Ch I
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1
Mol Wt
204.3569999999999
Pmi X
66.2629
Cas Id
473-13-2
Energy
19.36
Sc 3 C
8
Sc 3 P
31
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])[C@@]2([H])C(C([H])([H])[H])=C1[H]
Zagreb
80
37 Flag
37
Chi 3 C
1.65613
Chi 3 P
5.57514
Chi V 0
10.4747
Chi V 1
6.34835
Chi V 2
6.01108
C Count
15
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.09781
Mol Log P
4.725200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.452
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
OZQAPQSEYFAMCY-QLFBSQMISA-NOZQAPQSEYFAMCY-RBSFLKMASA-NOZQAPQSEYFAMCY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.37616.3764589223.86272323.86328.2455476728.24554828.24631.81131.81119618
Suppress
01
Tcm Name
香附
Admet Bbb
1.315
Chi V 3 C
1.41977
Chi V 3 P
4.85372
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13249
Jurs Rncs
6.78416
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
378.713
Jurs Tasa
378.713
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
54.7833
Shadow Xz
41.552
Shadow Yz
33.6458
Shadow Nu
1.74427
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/5.理气药(22-22)/香附/structure/alpha-selinene.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
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
10.9801
Kappa 2 Am
3.80822
Kappa 3 Am
1.91224
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
4.144
Es Sum Dds N
0
Es Sum Ds Ch
2.465
Es Sum Dss C
3.046
Es Sum S Ch3
7.042
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-378.713
Jurs Dpsa 3
20.85
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.75336
Jurs Fnsa 3
-0.05506
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
378.713
Jurs Pnsa 2
-285.305
Jurs Pnsa 3
-20.85
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
143.424
Jurs Wnsa 2
-108.049
Jurs Wnsa 3
-7.89617
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
XIANH FU
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
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
6.832
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.616
Es Sum Sss Nh
0
Es Sum Ssss C
0.601
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.753
Admet Ext Ppb
0.61491
Drug Likeness
0.542
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.91996
Shadow Xyfrac
0.68921
Shadow Xzfrac
0.70196
Shadow Yzfrac
0.73833
Strain Energy
3.76
Es Count Ss Ch2
5
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
204.188
Molecular Sasa
411.971
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1612
Shadow Ylength
7.82251
Shadow Zlength
5.82548
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CCCC2(C1CC(CC2)C(=C)C)CCC1=CCC[C@]2([C@@H]1C[C@@H](CC2)C(=C)C)CCC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C
Molecular Savol
350.705
Molecule Weight
204.39218.42
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.139583
Admet Solubility
-5.594
Canonical Smiles
CC1=CCCC2(C1CC(CC2)C(=C)C)C
Herb Alias Names
ALPHA-SELINENE473-13-2Eudesma-3,11-dienealpha-SelinineUNII-99ZHA8F27499ZHA8F274SELINA-3,11-DIENE(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthaleneCHEBI:59961
Minimized Energy
15.6
Molecular Weight
204.190
Molecular Volume
204.08
Molecular Weight
204.35204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4416.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.555
Admet Ext Hepatotoxic
-7.72352
Admet Unknown Alog P98
0
Molecular Surface Area
250.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.89604
Fda Maximum Daily Dose (Fdamdd)
0.5000.898
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8997
Admet Ext Ppb Applicability#Mdpvalue
0.99796
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.80239
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.026623
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.930191
Quantitative Estimate Of Drug Likeness（Qed）
0.542