Canonical Smiles : Cc1Ccc2(Ccc3(C(=Ccc4C3(Ccc5C4(Ccc(C5(C)C)O)C)C)C2C1C)C)C(=O)O
Inchi Key : Wcguuggrbiktos-Gpojbzkasa-N
IUPAC : (1S,2R,4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid
Pubchem ID : 64945
Smiles : CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.36
Volume : 505.751
Density : 0.902
nHA : 3
nHD : 2
nRot : 1
nRing : 5
Max Ring : 22
nHet: 3
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 10
TPSA : 57.53
logS : -4.383
logP: 6.083
logD7.4 : 5.395
ABSORPTION
Caco-2 Permeability : -5.221
MDCK Permeability : 0.0000139289
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.011
F20% : 0.007
F30% : 0.624
DISTRIBUTION
PPB : 0.988431
VD : 0.815
BBB Penetration : 0.719
Fu : 0.0224174
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.434
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.701
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.276
CYP 3A4 inhibitor : 0.137
CYP 3A4 substrate : 0.404
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MEDICINAL CHEMISTRY
QED : 0.414
SAscore : 4.723
Fsp : 0.9
MCE-18 : 102.667
NPscore : 3.186
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.206
DILI : 0.011
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.183
FDAMDD : 0.61
Skin Sensitization : 0.013
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.137
Respiratory Toxicity : 0.968
Bioconcentration Factor : 2.883
IGC50 : 5.09
LC50FM : 6.041
LC50DM : 6.17
NR-AR : 0.005
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.817
NR-ER : 0.102
NR-ER-LBD : 0.765
NR-PPAR-gamma : 0.89
SR-ARE : 0.383
SR-ATAD5 : 0.006
SR-HSE : 0.346
SR-MMP : 0.974
SR-p53 : 0.247
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 : 3.671
t1/2 : 0.017
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