Canonical Smiles : CC1(C2CCC(C2)C1=C)C
Inchi Key : CRPUJAZIXJMDBK-DTWKUNHWSA-N
IUPAC : (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
Pubchem ID : 92221
Smiles : C=C1C2CCC(C2)C1(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 : 9
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.713
logP: 3.781
logD7.4 : 3.701
ABSORPTION
Caco-2 Permeability : -4.463
MDCK Permeability : 0.0000204245
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.006
F30% : 0.003
DISTRIBUTION
PPB : 0.677557
VD : 1.761
BBB Penetration : 0.975
Fu : 0.290461
METABOLISM
CYP 1A2 inhibitor : 0.601
CYP 1A2 substrate : 0.859
CYP 2C19 inhibitor : 0.193
CYP 2C19 substrate : 0.879
CYP 2C9 inhibitor : 0.171
CYP 2C9 substrate : 0.852
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.896
CYP 3A4 inhibitor : 0.051
CYP 3A4 substrate : 0.289
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 4.451
Fsp : 0.8
MCE-18 : 32
NPscore : 2.642
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 : 0.015
H-HT : 0.143
DILI : 0.104
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.73
Skin Sensitization : 0.267
Carcinogencity : 0.194
Eye Corrosion : 0.913
Eye Irritation : 0.98
Respiratory Toxicity : 0.886
Bioconcentration Factor : 2.828
IGC50 : 3.595
LC50FM : 3.921
LC50DM : 4.269
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.019
NR-ER : 0.114
NR-ER-LBD : 0.525
NR-PPAR-gamma : 0.017
SR-ARE : 0.019
SR-ATAD5 : 0.005
SR-HSE : 0.026
SR-MMP : 0.077
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 : 9.346
t1/2 : 0.077
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