Canonical Smiles : Cc1(Ccc2(Ccc3(C(=Ccc4C3(Ccc5C4(Ccc(C5(C)Co)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : Pgoymurmzndhns-Mypruechsa-N
IUPAC : (4As,6Ar,6As,6Br,8Ar,9R,10S,12Ar,14Bs)-10-Hydroxy-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Pubchem ID : 73299
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 3
nRot : 2
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 9
TPSA : 77.76
logS : -4.067
logP: 5.114
logD7.4 : 4.62
ABSORPTION
Caco-2 Permeability : -5.337
MDCK Permeability : 0.0000140307
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.019
F20% : 0.006
F30% : 0.111
DISTRIBUTION
PPB : 0.979075
VD : 0.821
BBB Penetration : 0.683
Fu : 0.0358629
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.316
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.928
CYP 2C9 inhibitor : 0.086
CYP 2C9 substrate : 0.374
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.319
CYP 3A4 inhibitor : 0.131
CYP 3A4 substrate : 0.217
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MEDICINAL CHEMISTRY
QED : 0.418
SAscore : 4.749
Fsp : 0.9
MCE-18 : 105.368
NPscore : 3.217
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 : 0.002
H-HT : 0.36
DILI : 0.008
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.611
Skin Sensitization : 0.011
Carcinogencity : 0.085
Eye Corrosion : 0.003
Eye Irritation : 0.06
Respiratory Toxicity : 0.961
Bioconcentration Factor : 1.048
IGC50 : 4.657
LC50FM : 5.119
LC50DM : 5.596
NR-AR : 0.033
NR-AR-LBD: 0.064
NR-AhR : 0
NR-Aromatase : 0.783
NR-ER : 0.125
NR-ER-LBD : 0.19
NR-PPAR-gamma : 0.953
SR-ARE : 0.629
SR-ATAD5 : 0.01
SR-HSE : 0.355
SR-MMP : 0.968
SR-p53 : 0.24
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 : 3.87
t1/2 : 0.041
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