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Details of : (1S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one
Canonical Smiles : CC1(C2CCC1(C(=O)C2)C)C
Inchi Key : DSSYKIVIOFKYAU-OMNKOJBGSA-N
IUPAC : (1S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Pubchem ID : 10050
Smiles : CC12CCC(CC1=O)C2(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
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 : -2.294
logP: 2.324
logD7.4 : 2.179
ABSORPTION
Caco-2 Permeability : -4.582
MDCK Permeability : 0.0000221587
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.006
F20% : 0.007
F30% : 0.02
DISTRIBUTION
PPB : 0.792154
VD : 0.842
BBB Penetration : 0.832
Fu : 0.378267
METABOLISM
CYP 1A2 inhibitor : 0.078
CYP 1A2 substrate : 0.76
CYP 2C19 inhibitor : 0.286
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.117
CYP 2C9 substrate : 0.841
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.629
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.397
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MEDICINAL CHEMISTRY
QED : 0.521
SAscore : 4.12
Fsp : 0.9
MCE-18 : 36.842
NPscore : 2.073
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 : 0.005
H-HT : 0.218
DILI : 0.041
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.107
Skin Sensitization : 0.051
Carcinogencity : 0.425
Eye Corrosion : 0.969
Eye Irritation : 0.981
Respiratory Toxicity : 0.926
Bioconcentration Factor : 0.498
IGC50 : 2.555
LC50FM : 2.729
LC50DM : 3.731
NR-AR : 0.037
NR-AR-LBD: 0.009
NR-AhR : 0.009
NR-Aromatase : 0.032
NR-ER : 0.113
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.024
SR-ARE : 0.027
SR-ATAD5 : 0.008
SR-HSE : 0.015
SR-MMP : 0.062
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 : 13.808
t1/2 : 0.701
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