Canonical Smiles : CC1=CCC2(C1C2)C(C)C
Inchi Key : KQAZVFVOEIRWHN-UHFFFAOYSA-N
IUPAC : 2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
Pubchem ID : 17868
Smiles : CC1=CCC2(C1C2)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 161.767
Density : 0.842
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 0
logS : -3.98
logP: 3.785
logD7.4 : 3.537
ABSORPTION
Caco-2 Permeability : -4.28
MDCK Permeability : 0.0000236492
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.79
F30% : 0.815
DISTRIBUTION
PPB : 0.914769
VD : 1.979
BBB Penetration : 0.696
Fu : 0.0975813
METABOLISM
CYP 1A2 inhibitor : 0.701
CYP 1A2 substrate : 0.453
CYP 2C19 inhibitor : 0.267
CYP 2C19 substrate : 0.914
CYP 2C9 inhibitor : 0.165
CYP 2C9 substrate : 0.414
CYP 2D6 inhibitor : 0.081
CYP 2D6 substrate : 0.583
CYP 3A4 inhibitor : 0.234
CYP 3A4 substrate : 0.289
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MEDICINAL CHEMISTRY
QED : 0.486
SAscore : 4.391
Fsp : 0.8
MCE-18 : 29.333
NPscore : 3.138
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.24
DILI : 0.124
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.072
FDAMDD : 0.065
Skin Sensitization : 0.103
Carcinogencity : 0.463
Eye Corrosion : 0.609
Eye Irritation : 0.983
Respiratory Toxicity : 0.113
Bioconcentration Factor : 2.884
IGC50 : 3.408
LC50FM : 4.041
LC50DM : 5.269
NR-AR : 0.029
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.006
NR-ER : 0.079
NR-ER-LBD : 0.304
NR-PPAR-gamma : 0.003
SR-ARE : 0.021
SR-ATAD5 : 0.005
SR-HSE : 0.068
SR-MMP : 0.045
SR-p53 : 0.007
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 : 16.534
t1/2 : 0.19
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