Canonical Smiles : Cc1(Ccc2(Ccc3(C(=Ccc4C3(Cc=C5C4(Cc(C(C5(C)O)O)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : Wyjakknmidwzkg-Vjzioilksa-N
IUPAC : (4As,6As,6As,6Br,9S,10S,11S,12Ar,14Bs)-9,10,11-Trihydroxy-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 : 71597391
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(O)C5=CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.32
Volume : 503.399
Density : 0.938
nHA : 5
nHD : 4
nRot : 1
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 9
TPSA : 97.99
logS : -3.699
logP: 4.331
logD7.4 : 4.348
ABSORPTION
Caco-2 Permeability : -5.31
MDCK Permeability : 0.000018495
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.084
F20% : 0.357
F30% : 0.007
DISTRIBUTION
PPB : 0.951806
VD : 0.745
BBB Penetration : 0.84
Fu : 0.0628759
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.5
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.866
CYP 2C9 inhibitor : 0.049
CYP 2C9 substrate : 0.702
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.109
CYP 3A4 inhibitor : 0.223
CYP 3A4 substrate : 0.167
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MEDICINAL CHEMISTRY
QED : 0.409
SAscore : 5.181
Fsp : 0.828
MCE-18 : 107.17
NPscore : 3.173
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 : 0.245
DILI : 0.022
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.208
FDAMDD : 0.059
Skin Sensitization : 0.003
Carcinogencity : 0.525
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.948
Bioconcentration Factor : 0.264
IGC50 : 2.722
LC50FM : 3.04
LC50DM : 5.141
NR-AR : 0.052
NR-AR-LBD: 0.041
NR-AhR : 0.003
NR-Aromatase : 0.921
NR-ER : 0.102
NR-ER-LBD : 0.078
NR-PPAR-gamma : 0.913
SR-ARE : 0.849
SR-ATAD5 : 0.024
SR-HSE : 0.678
SR-MMP : 0.953
SR-p53 : 0.55
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 : 1.101
t1/2 : 0.033
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