Canonical Smiles : CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
Inchi Key : KQJSQWZMSAGSHN-JJWQIEBTSA-N
IUPAC : (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Pubchem ID : 122724
Smiles : CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 450.28
Volume : 486.7
Density : 0.925
nHA : 4
nHD : 3
nRot : 1
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 28
Flexibility : 0.036
Stereo Centers : 6
TPSA : 77.76
logS : -4.093
logP: 5.258
logD7.4 : 5.011
ABSORPTION
Caco-2 Permeability : -5.173
MDCK Permeability : 0.0000141439
Pgp-inhibitor : 0.031
Pgp-substrate : 0
HIA : 0.009
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.990043
VD : 1.336
BBB Penetration : 0.088
Fu : 0.0556533
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.92
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.856
CYP 2C9 inhibitor : 0.121
CYP 2C9 substrate : 0.255
CYP 2D6 inhibitor : 0.081
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.115
CYP 3A4 substrate : 0.307
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MEDICINAL CHEMISTRY
QED : 0.527
SAscore : 5.024
Fsp : 0.621
MCE-18 : 135.021
NPscore : 2.795
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.375
DILI : 0.06
AMES Toxicity : 0.444
Rat Oral Acute Toxicity : 0.111
FDAMDD : 0.077
Skin Sensitization : 0.181
Carcinogencity : 0.265
Eye Corrosion : 0.003
Eye Irritation : 0.821
Respiratory Toxicity : 0.76
Bioconcentration Factor : 0.654
IGC50 : 4.347
LC50FM : 4.869
LC50DM : 5.167
NR-AR : 0.149
NR-AR-LBD: 0.689
NR-AhR : 0.075
NR-Aromatase : 0.892
NR-ER : 0.118
NR-ER-LBD : 0.313
NR-PPAR-gamma : 0.97
SR-ARE : 0.857
SR-ATAD5 : 0.187
SR-HSE : 0.937
SR-MMP : 0.977
SR-p53 : 0.971
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 0.576
t1/2 : 0.384
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