Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : FJGGNIPUSLFYJJ-NIOQJKBVSA-N
IUPAC : (4aS,6aR,6aS,6bR,9R,10R,11S,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Pubchem ID : 73242191
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 486.33
Volume : 520.695
Density : 0.934
nHA : 5
nHD : 4
nRot : 2
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 9
TPSA : 97.99
logS : -3.727
logP: 4.305
logD7.4 : 4.049
ABSORPTION
Caco-2 Permeability : -5.33
MDCK Permeability : 0.0000167891
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.062
F20% : 0.495
F30% : 0.007
DISTRIBUTION
PPB : 0.954135
VD : 0.642
BBB Penetration : 0.702
Fu : 0.0660968
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.449
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.428
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.117
CYP 3A4 inhibitor : 0.21
CYP 3A4 substrate : 0.235
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MEDICINAL CHEMISTRY
QED : 0.407
SAscore : 5.225
Fsp : 0.833
MCE-18 : 106.182
NPscore : 3.286
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.242
DILI : 0.018
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.135
FDAMDD : 0.053
Skin Sensitization : 0.002
Carcinogencity : 0.423
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.911
Bioconcentration Factor : 0.23
IGC50 : 2.728
LC50FM : 3.047
LC50DM : 5.091
NR-AR : 0.028
NR-AR-LBD: 0.039
NR-AhR : 0.002
NR-Aromatase : 0.919
NR-ER : 0.093
NR-ER-LBD : 0.077
NR-PPAR-gamma : 0.917
SR-ARE : 0.851
SR-ATAD5 : 0.022
SR-HSE : 0.646
SR-MMP : 0.954
SR-p53 : 0.582
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 : 0
EXCRETION
CL : 1.563
t1/2 : 0.038
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