Canonical Smiles : Cc1(C2Cc1C(=C)C(=O)C2)C
Inchi Key : Tzdmgblpgzxhji-Uhfffaoysa-N
IUPAC : 6,6-Dimethyl-2-Methylidenebicyclo[3.1.1]Heptan-3-One
Pubchem ID : 121719
Smiles : C=C1C(=O)CC2CC1C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 167.921
Density : 0.894
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 2
TPSA : 17.07
logS : -2.799
logP: 2.239
logD7.4 : 2.115
ABSORPTION
Caco-2 Permeability : -4.515
MDCK Permeability : 0.0000416803
Pgp-inhibitor : 0.012
Pgp-substrate : 0
HIA : 0.004
F20% : 0.004
F30% : 0.001
DISTRIBUTION
PPB : 0.640065
VD : 0.987
BBB Penetration : 0.993
Fu : 0.272392
METABOLISM
CYP 1A2 inhibitor : 0.148
CYP 1A2 substrate : 0.191
CYP 2C19 inhibitor : 0.2
CYP 2C19 substrate : 0.768
CYP 2C9 inhibitor : 0.325
CYP 2C9 substrate : 0.437
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.672
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.484
SAscore : 4.522
Fsp : 0.7
MCE-18 : 33.647
NPscore : 2.752
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.076
DILI : 0.132
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.353
FDAMDD : 0.828
Skin Sensitization : 0.318
Carcinogencity : 0.257
Eye Corrosion : 0.913
Eye Irritation : 0.975
Respiratory Toxicity : 0.98
Bioconcentration Factor : 1.465
IGC50 : 4.808
LC50FM : 5.446
LC50DM : 5.023
NR-AR : 0.006
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.015
NR-ER : 0.113
NR-ER-LBD : 0.577
NR-PPAR-gamma : 0.316
SR-ARE : 0.545
SR-ATAD5 : 0.006
SR-HSE : 0.873
SR-MMP : 0.542
SR-p53 : 0.733
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.246
t1/2 : 0.137
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