Canonical Smiles : Cc(C)C1=C(C(=C2C(=C1)Ccc3C2(Cccc3(C)C)C(=O)O)O)O
Inchi Key : Qryrorquolyvbu-Vbkzilbwsa-N
IUPAC : (4Ar,10As)-5,6-Dihydroxy-1,1-Dimethyl-7-Propan-2-Yl-2,3,4,9,10,10A-Hexahydrophenanthrene-4A-Carboxylic Acid
Pubchem ID : 65126
Smiles : CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 353.422
Density : 0.94
nHA : 4
nHD : 3
nRot : 2
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 2
TPSA : 77.76
logS : -4.032
logP: 4.251
logD7.4 : 3.119
ABSORPTION
Caco-2 Permeability : -4.898
MDCK Permeability : 0.0000208512
Pgp-inhibitor : 0.009
Pgp-substrate : 0.001
HIA : 0.011
F20% : 0.108
F30% : 0.205
DISTRIBUTION
PPB : 0.996348
VD : 0.472
BBB Penetration : 0.183
Fu : 0.0138239
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.794
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.86
CYP 2C9 inhibitor : 0.339
CYP 2C9 substrate : 0.885
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.241
CYP 3A4 inhibitor : 0.05
CYP 3A4 substrate : 0.137
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MEDICINAL CHEMISTRY
QED : 0.705
SAscore : 3.768
Fsp : 0.65
MCE-18 : 80.152
NPscore : 2.171
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.228
DILI : 0.014
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.124
FDAMDD : 0.195
Skin Sensitization : 0.45
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.851
Respiratory Toxicity : 0.714
Bioconcentration Factor : 0.766
IGC50 : 4.487
LC50FM : 4.381
LC50DM : 5.359
NR-AR : 0.085
NR-AR-LBD: 0.006
NR-AhR : 0.186
NR-Aromatase : 0.647
NR-ER : 0.437
NR-ER-LBD : 0.474
NR-PPAR-gamma : 0.98
SR-ARE : 0.696
SR-ATAD5 : 0.02
SR-HSE : 0.834
SR-MMP : 0.902
SR-p53 : 0.849
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 0.601
t1/2 : 0.501
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