Canonical Smiles : C1CO1
Inchi Key : IAYPIBMASNFSPL-UHFFFAOYSA-N
IUPAC : Oxirane
Pubchem ID : 6354
Smiles : C1CO1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 44.03
Volume : 43.382
Density : 1.015
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 3
nHet: 1
fChar : 0
nRig : 3
Flexibility : 0
Stereo Centers : 0
TPSA : 12.53
logS : 1.025
logP: -0.149
logD7.4 : 0.393
ABSORPTION
Caco-2 Permeability : -4.146
MDCK Permeability : 0.0000362927
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.002
F20% : 0.017
F30% : 0.006
DISTRIBUTION
PPB : 0.100426
VD : 0.948
BBB Penetration : 0.876
Fu : 0.857734
METABOLISM
CYP 1A2 inhibitor : 0.259
CYP 1A2 substrate : 0.559
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.734
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.111
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.26
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.223
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MEDICINAL CHEMISTRY
QED : 0.349
SAscore : 1.808
Fsp : 1
MCE-18 : 6
NPscore : -0.984
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.062
H-HT : 0.07
DILI : 0.033
AMES Toxicity : 0.397
Rat Oral Acute Toxicity : 0.73
FDAMDD : 0.017
Skin Sensitization : 0.624
Carcinogencity : 0.778
Eye Corrosion : 0.954
Eye Irritation : 0.995
Respiratory Toxicity : 0.091
Bioconcentration Factor : 0.321
IGC50 : 1.448
LC50FM : 2.046
LC50DM : 2.892
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.017
NR-Aromatase : 0.008
NR-ER : 0.113
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.005
SR-ARE : 0.021
SR-ATAD5 : 0.009
SR-HSE : 0.014
SR-MMP : 0.005
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 4
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.701
t1/2 : 0.771
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