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Details of : Acetophenone
Canonical Smiles : CC(=O)C1=CC=CC=C1
Inchi Key : KWOLFJPFCHCOCG-UHFFFAOYSA-N
IUPAC : 1-phenylethanone
Pubchem ID : 7410
Smiles : CC(=O)C1=CC=CC=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 120.06
Volume : 136.612
Density : 0.879
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 17.07
logS : -1.525
logP: 1.593
logD7.4 : 1.45
ABSORPTION
Caco-2 Permeability : -4.246
MDCK Permeability : 0.0000272631
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.004
F30% : 0.008
DISTRIBUTION
PPB : 0.756356
VD : 0.544
BBB Penetration : 0.653
Fu : 0.240626
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.791
CYP 2C19 inhibitor : 0.689
CYP 2C19 substrate : 0.331
CYP 2C9 inhibitor : 0.151
CYP 2C9 substrate : 0.321
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.275
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.254
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MEDICINAL CHEMISTRY
QED : 0.517
SAscore : 1.097
Fsp : 0.125
MCE-18 : 5
NPscore : -0.51
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 : 0.053
H-HT : 0.034
DILI : 0.745
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.016
Skin Sensitization : 0.313
Carcinogencity : 0.271
Eye Corrosion : 0.93
Eye Irritation : 0.996
Respiratory Toxicity : 0.234
Bioconcentration Factor : 0.577
IGC50 : 2.836
LC50FM : 3.586
LC50DM : 3.601
NR-AR : 0.011
NR-AR-LBD: 0.004
NR-AhR : 0.02
NR-Aromatase : 0.005
NR-ER : 0.107
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.014
SR-HSE : 0.026
SR-MMP : 0.011
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.566
t1/2 : 0.821
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