Canonical Smiles : CC(=C)C1CCC2(C(C1)O2)C
Inchi Key : CCEFMUBVSUDRLG-RCAUJQPQSA-N
IUPAC : (1R,4R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
Pubchem ID : 6432653
Smiles : C=C(C)C1CCC2(C)OC2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 7
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.111
Stereo Centers : 3
TPSA : 12.53
logS : -2.835
logP: 2.775
logD7.4 : 2.367
ABSORPTION
Caco-2 Permeability : -4.431
MDCK Permeability : 0.0000234744
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.01
F30% : 0.007
DISTRIBUTION
PPB : 0.52905
VD : 1.679
BBB Penetration : 0.976
Fu : 0.413841
METABOLISM
CYP 1A2 inhibitor : 0.106
CYP 1A2 substrate : 0.491
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.421
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.887
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.337
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MEDICINAL CHEMISTRY
QED : 0.415
SAscore : 3.909
Fsp : 0.8
MCE-18 : 32
NPscore : 3.61
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.318
DILI : 0.044
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.286
Skin Sensitization : 0.243
Carcinogencity : 0.675
Eye Corrosion : 0.649
Eye Irritation : 0.972
Respiratory Toxicity : 0.932
Bioconcentration Factor : 2.36
IGC50 : 3.105
LC50FM : 3.267
LC50DM : 5.541
NR-AR : 0.021
NR-AR-LBD: 0.005
NR-AhR : 0.003
NR-Aromatase : 0.01
NR-ER : 0.092
NR-ER-LBD : 0.281
NR-PPAR-gamma : 0.01
SR-ARE : 0.023
SR-ATAD5 : 0.006
SR-HSE : 0.012
SR-MMP : 0.041
SR-p53 : 0.038
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.98
t1/2 : 0.298
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