Canonical Smiles : CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)CO)C)C
Inchi Key : BYNLGAZDLCEGRX-GTZPUNCASA-N
IUPAC : [(4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
Pubchem ID : 3082069
Smiles : CC1(C)CCCC2(C)C1CCC13C=C(CO)C(CCC12)C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.25
Volume : 326.404
Density : 0.883
nHA : 1
nHD : 1
nRot : 1
nRing : 4
Max Ring : 15
nHet: 1
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 5
TPSA : 20.23
logS : -5.483
logP: 4.954
logD7.4 : 4.264
ABSORPTION
Caco-2 Permeability : -4.772
MDCK Permeability : 0.000012874
Pgp-inhibitor : 0.039
Pgp-substrate : 0
HIA : 0.004
F20% : 0.849
F30% : 0.854
DISTRIBUTION
PPB : 0.959505
VD : 1.382
BBB Penetration : 0.641
Fu : 0.0320431
METABOLISM
CYP 1A2 inhibitor : 0.065
CYP 1A2 substrate : 0.368
CYP 2C19 inhibitor : 0.096
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.25
CYP 2C9 substrate : 0.422
CYP 2D6 inhibitor : 0.128
CYP 2D6 substrate : 0.782
CYP 3A4 inhibitor : 0.543
CYP 3A4 substrate : 0.23
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MEDICINAL CHEMISTRY
QED : 0.677
SAscore : 5.622
Fsp : 0.9
MCE-18 : 93.421
NPscore : 3.074
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.257
DILI : 0.03
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.064
FDAMDD : 0.849
Skin Sensitization : 0.117
Carcinogencity : 0.085
Eye Corrosion : 0.018
Eye Irritation : 0.884
Respiratory Toxicity : 0.957
Bioconcentration Factor : 2.943
IGC50 : 4.873
LC50FM : 5.828
LC50DM : 5.937
NR-AR : 0.038
NR-AR-LBD: 0.007
NR-AhR : 0.001
NR-Aromatase : 0.783
NR-ER : 0.098
NR-ER-LBD : 0.562
NR-PPAR-gamma : 0.082
SR-ARE : 0.109
SR-ATAD5 : 0.004
SR-HSE : 0.049
SR-MMP : 0.825
SR-p53 : 0.059
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.524
t1/2 : 0.101
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