Canonical Smiles : CC1(C2CCC1(C=C2)C)C
Inchi Key : KUKRLSJNTMLPPK-UHFFFAOYSA-N
IUPAC : 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene
Pubchem ID : 10047
Smiles : CC1(C2CCC1(C=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 : 6
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.314
logP: 3.922
logD7.4 : 3.676
ABSORPTION
Caco-2 Permeability : -4.363
MDCK Permeability : 0.0000188139
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.924556
VD : 1.317
BBB Penetration : 0.356
Fu : 0.150571
METABOLISM
CYP 1A2 inhibitor : 0.279
CYP 1A2 substrate : 0.825
CYP 2C19 inhibitor : 0.286
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.214
CYP 2C9 substrate : 0.748
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.856
CYP 3A4 inhibitor : 0.392
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 5.044
Fsp : 0.8
MCE-18 : 33.222
NPscore : 3.076
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 : 0.005
H-HT : 0.084
DILI : 0.028
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.092
Skin Sensitization : 0.15
Carcinogencity : 0.151
Eye Corrosion : 0.944
Eye Irritation : 0.975
Respiratory Toxicity : 0.844
Bioconcentration Factor : 2.687
IGC50 : 3.818
LC50FM : 4.319
LC50DM : 4.571
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.067
NR-ER : 0.28
NR-ER-LBD : 0.376
NR-PPAR-gamma : 0.005
SR-ARE : 0.064
SR-ATAD5 : 0.004
SR-HSE : 0.019
SR-MMP : 0.747
SR-p53 : 0.008
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 : 4.797
t1/2 : 0.184
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