Canonical Smiles : CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O
Inchi Key : ISFMXVMWEWLJGJ-NZBPQXDJSA-N
IUPAC : (1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol
Pubchem ID : 167812
Smiles : CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 254.634
Density : 0.92
nHA : 2
nHD : 1
nRot : 0
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 29.46
logS : -4.578
logP: 3.511
logD7.4 : 4.002
ABSORPTION
Caco-2 Permeability : -4.567
MDCK Permeability : 0.0000149144
Pgp-inhibitor : 0.009
Pgp-substrate : 0.076
HIA : 0.013
F20% : 0.137
F30% : 0.123
DISTRIBUTION
PPB : 0.941022
VD : 1.885
BBB Penetration : 0.873
Fu : 0.0363294
METABOLISM
CYP 1A2 inhibitor : 0.165
CYP 1A2 substrate : 0.747
CYP 2C19 inhibitor : 0.222
CYP 2C19 substrate : 0.919
CYP 2C9 inhibitor : 0.147
CYP 2C9 substrate : 0.058
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.419
CYP 3A4 inhibitor : 0.271
CYP 3A4 substrate : 0.794
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MEDICINAL CHEMISTRY
QED : 0.652
SAscore : 6.025
Fsp : 0.733
MCE-18 : 70.769
NPscore : 3.272
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.713
DILI : 0.045
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.081
FDAMDD : 0.277
Skin Sensitization : 0.102
Carcinogencity : 0.891
Eye Corrosion : 0.003
Eye Irritation : 0.181
Respiratory Toxicity : 0.789
Bioconcentration Factor : 2.09
IGC50 : 3.093
LC50FM : 5.219
LC50DM : 5.307
NR-AR : 0.021
NR-AR-LBD: 0.005
NR-AhR : 0.009
NR-Aromatase : 0.76
NR-ER : 0.117
NR-ER-LBD : 0.486
NR-PPAR-gamma : 0.012
SR-ARE : 0.231
SR-ATAD5 : 0.009
SR-HSE : 0.597
SR-MMP : 0.643
SR-p53 : 0.81
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.085
t1/2 : 0.137
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