Canonical Smiles : CC1=C(C2CCC1C2)C
Inchi Key : LSIXBBPOJBJQHN-UHFFFAOYSA-N
IUPAC : 2,3-dimethylbicyclo[2.2.1]hept-2-ene
Pubchem ID : 10720
Smiles : CC1=C(C2CCC1C2)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 122.11
Volume : 144.471
Density : 0.845
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 : -3.858
logP: 3.498
logD7.4 : 3.02
ABSORPTION
Caco-2 Permeability : -4.403
MDCK Permeability : 0.0000268165
Pgp-inhibitor : 0.001
Pgp-substrate : 0.147
HIA : 0.007
F20% : 0.003
F30% : 0.01
DISTRIBUTION
PPB : 0.960339
VD : 3.648
BBB Penetration : 0.948
Fu : 0.0270502
METABOLISM
CYP 1A2 inhibitor : 0.558
CYP 1A2 substrate : 0.914
CYP 2C19 inhibitor : 0.216
CYP 2C19 substrate : 0.901
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.869
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.904
CYP 3A4 inhibitor : 0.169
CYP 3A4 substrate : 0.4
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MEDICINAL CHEMISTRY
QED : 0.433
SAscore : 4.313
Fsp : 0.778
MCE-18 : 26.25
NPscore : 0.924
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 : 0.038
H-HT : 0.254
DILI : 0.071
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.089
Skin Sensitization : 0.32
Carcinogencity : 0.334
Eye Corrosion : 0.9
Eye Irritation : 0.977
Respiratory Toxicity : 0.764
Bioconcentration Factor : 2.408
IGC50 : 2.94
LC50FM : 3.297
LC50DM : 4.666
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.004
NR-ER : 0.201
NR-ER-LBD : 0.573
NR-PPAR-gamma : 0.004
SR-ARE : 0.02
SR-ATAD5 : 0.005
SR-HSE : 0.23
SR-MMP : 0.142
SR-p53 : 0.005
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 : 16.857
t1/2 : 0.205
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