Canonical Smiles : Cc1Ccc2(Ccc3(C(=Ccc4C3(Ccc5C4(Ccc(C5(C)C)O)C)C)C2C1C)C)Co
Inchi Key : Xuarciyivxvtae-Zapoicbtsa-N
IUPAC : (3S,4Ar,6Ar,6Bs,8As,11R,12S,12As,14Ar,14Br)-8A-(Hydroxymethyl)-4,4,6A,6B,11,12,14B-Heptamethyl-2,3,4A,5,6,7,8,9,10,11,12,12A,14,14A-Tetradecahydro-1H-Picen-3-Ol
Pubchem ID : 92802
Smiles : CC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.38
Volume : 499.598
Density : 0.885
nHA : 2
nHD : 2
nRot : 1
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 10
TPSA : 40.46
logS : -5.219
logP: 6.377
logD7.4 : 5.068
ABSORPTION
Caco-2 Permeability : -4.905
MDCK Permeability : 0.00000892845
Pgp-inhibitor : 0.01
Pgp-substrate : 0
HIA : 0.008
F20% : 0.186
F30% : 0.918
DISTRIBUTION
PPB : 0.990989
VD : 1.172
BBB Penetration : 0.822
Fu : 0.0166446
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.257
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.955
CYP 2C9 inhibitor : 0.126
CYP 2C9 substrate : 0.101
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.315
CYP 3A4 inhibitor : 0.394
CYP 3A4 substrate : 0.649
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MEDICINAL CHEMISTRY
QED : 0.429
SAscore : 4.823
Fsp : 0.933
MCE-18 : 99.517
NPscore : 3.281
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 : 0.003
H-HT : 0.176
DILI : 0.009
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.144
FDAMDD : 0.658
Skin Sensitization : 0.01
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.053
Respiratory Toxicity : 0.969
Bioconcentration Factor : 3.287
IGC50 : 5.242
LC50FM : 6.438
LC50DM : 6.595
NR-AR : 0.001
NR-AR-LBD: 0.007
NR-AhR : 0
NR-Aromatase : 0.811
NR-ER : 0.166
NR-ER-LBD : 0.827
NR-PPAR-gamma : 0.009
SR-ARE : 0.173
SR-ATAD5 : 0.004
SR-HSE : 0.047
SR-MMP : 0.956
SR-p53 : 0.047
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 : 16.407
t1/2 : 0.013
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