Canonical Smiles : Cc1C2Cc2(Cc1=O)C(C)C
Inchi Key : Usmnowbwphyoea-Xkssxdpksa-N
IUPAC : (1S,4S,5R)-4-Methyl-1-Propan-2-Ylbicyclo[3.1.0]Hexan-3-One
Pubchem ID : 91456
Smiles : CC1C(=O)CC2(C(C)C)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 3
TPSA : 17.07
logS : -2.559
logP: 2.261
logD7.4 : 1.982
ABSORPTION
Caco-2 Permeability : -4.438
MDCK Permeability : 0.0000273769
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.03
F30% : 0.731
DISTRIBUTION
PPB : 0.62253
VD : 1.067
BBB Penetration : 0.975
Fu : 0.397471
METABOLISM
CYP 1A2 inhibitor : 0.184
CYP 1A2 substrate : 0.556
CYP 2C19 inhibitor : 0.092
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.231
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.516
CYP 3A4 inhibitor : 0.167
CYP 3A4 substrate : 0.325
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MEDICINAL CHEMISTRY
QED : 0.563
SAscore : 4.208
Fsp : 0.9
MCE-18 : 32.842
NPscore : 2.589
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 : 0.009
H-HT : 0.341
DILI : 0.279
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.131
FDAMDD : 0.03
Skin Sensitization : 0.053
Carcinogencity : 0.169
Eye Corrosion : 0.233
Eye Irritation : 0.874
Respiratory Toxicity : 0.125
Bioconcentration Factor : 0.831
IGC50 : 2.275
LC50FM : 2.754
LC50DM : 4.092
NR-AR : 0.028
NR-AR-LBD: 0.004
NR-AhR : 0.017
NR-Aromatase : 0.005
NR-ER : 0.114
NR-ER-LBD : 0.385
NR-PPAR-gamma : 0.003
SR-ARE : 0.015
SR-ATAD5 : 0.009
SR-HSE : 0.012
SR-MMP : 0.027
SR-p53 : 0.01
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 : 15.778
t1/2 : 0.625
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