Canonical Smiles : CC1=CCC2C(C1)C2(C)C
Inchi Key : BQOFWKZOCNGFEC-UHFFFAOYSA-N
IUPAC : 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
Pubchem ID : 26049
Smiles : CC1=CCC2C(C1)C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 161.767
Density : 0.842
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 7
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.652
logP: 4.36
logD7.4 : 3.762
ABSORPTION
Caco-2 Permeability : -4.307
MDCK Permeability : 0.0000209722
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.125
F30% : 0.127
DISTRIBUTION
PPB : 0.915159
VD : 3.601
BBB Penetration : 0.804
Fu : 0.119429
METABOLISM
CYP 1A2 inhibitor : 0.706
CYP 1A2 substrate : 0.324
CYP 2C19 inhibitor : 0.339
CYP 2C19 substrate : 0.839
CYP 2C9 inhibitor : 0.275
CYP 2C9 substrate : 0.77
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.448
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.23
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 3.688
Fsp : 0.8
MCE-18 : 30.667
NPscore : 2.769
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 : 0.01
H-HT : 0.172
DILI : 0.049
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.155
Skin Sensitization : 0.785
Carcinogencity : 0.147
Eye Corrosion : 0.941
Eye Irritation : 0.98
Respiratory Toxicity : 0.266
Bioconcentration Factor : 2.763
IGC50 : 3.374
LC50FM : 3.766
LC50DM : 5.793
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.005
NR-ER : 0.122
NR-ER-LBD : 0.222
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.003
SR-HSE : 0.118
SR-MMP : 0.086
SR-p53 : 0.002
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 : 16.061
t1/2 : 0.132
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