Canonical Smiles : CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1O)C=C
Inchi Key : DKZUGBXOAOLWAX-OSIUHVRWSA-N
IUPAC : (1R,4aS,8R,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Pubchem ID : 132553895
Smiles : C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.22
Volume : 347.268
Density : 0.916
nHA : 3
nHD : 2
nRot : 2
nRing : 3
Max Ring : 14
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 6
TPSA : 57.53
logS : -4.076
logP: 3.463
logD7.4 : 3.717
ABSORPTION
Caco-2 Permeability : -5.082
MDCK Permeability : 0.0000182898
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.022
F20% : 0.858
F30% : 0.154
DISTRIBUTION
PPB : 0.932537
VD : 0.607
BBB Penetration : 0.444
Fu : 0.0592407
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.3
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.813
CYP 2C9 inhibitor : 0.059
CYP 2C9 substrate : 0.246
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.246
CYP 3A4 inhibitor : 0.292
CYP 3A4 substrate : 0.114
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 4.601
Fsp : 0.75
MCE-18 : 61.771
NPscore : 3.343
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.046
DILI : 0.013
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.207
FDAMDD : 0.552
Skin Sensitization : 0.049
Carcinogencity : 0.29
Eye Corrosion : 0.005
Eye Irritation : 0.321
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.655
IGC50 : 3.96
LC50FM : 5.23
LC50DM : 5.722
NR-AR : 0.033
NR-AR-LBD: 0.012
NR-AhR : 0.002
NR-Aromatase : 0.221
NR-ER : 0.092
NR-ER-LBD : 0.135
NR-PPAR-gamma : 0.863
SR-ARE : 0.437
SR-ATAD5 : 0.01
SR-HSE : 0.222
SR-MMP : 0.915
SR-p53 : 0.065
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.073
t1/2 : 0.088
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