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Details of : bicyclo[2.2.1]heptan-2-one
Canonical Smiles : C1CC2CC1CC2=O
Inchi Key : KPMKEVXVVHNIEY-UHFFFAOYSA-N
IUPAC : bicyclo[2.2.1]heptan-2-one
Pubchem ID : 10345
Smiles : C1CC2CC1CC2=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 110.07
Volume : 118.669
Density : 0.928
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 2
TPSA : 17.07
logS : -1.266
logP: 0.901
logD7.4 : -0.062
ABSORPTION
Caco-2 Permeability : -4.456
MDCK Permeability : 0.0000349252
Pgp-inhibitor : 0.012
Pgp-substrate : 0.002
HIA : 0.009
F20% : 0.006
F30% : 0.002
DISTRIBUTION
PPB : 0.335415
VD : 0.844
BBB Penetration : 0.995
Fu : 0.58542
METABOLISM
CYP 1A2 inhibitor : 0.161
CYP 1A2 substrate : 0.858
CYP 2C19 inhibitor : 0.091
CYP 2C19 substrate : 0.628
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.844
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.865
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.236
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 4.086
Fsp : 0.857
MCE-18 : 26.308
NPscore : 0.91
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.256
DILI : 0.071
AMES Toxicity : 0.131
Rat Oral Acute Toxicity : 0.057
FDAMDD : 0.607
Skin Sensitization : 0.266
Carcinogencity : 0.778
Eye Corrosion : 0.742
Eye Irritation : 0.973
Respiratory Toxicity : 0.251
Bioconcentration Factor : 0.525
IGC50 : 2.304
LC50FM : 2.658
LC50DM : 4.024
NR-AR : 0.063
NR-AR-LBD: 0.004
NR-AhR : 0.024
NR-Aromatase : 0.004
NR-ER : 0.251
NR-ER-LBD : 0.197
NR-PPAR-gamma : 0.049
SR-ARE : 0.015
SR-ATAD5 : 0.008
SR-HSE : 0.014
SR-MMP : 0.02
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.243
t1/2 : 0.8
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