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Details of : 3-Buten-2-ol
Canonical Smiles : CC(C=C)O
Inchi Key : MKUWVMRNQOOSAT-UHFFFAOYSA-N
IUPAC : but-3-en-2-ol
Pubchem ID : 11716
Smiles : CC(C=C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 72.06
Volume : 83.894
Density : 0.859
nHA : 1
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 1
TPSA : 20.23
logS : 0.87
logP: 0.38
logD7.4 : 0.646
ABSORPTION
Caco-2 Permeability : -4.246
MDCK Permeability : 0.0000301683
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.011
F30% : 0.646
DISTRIBUTION
PPB : 0.32013
VD : 1.18
BBB Penetration : 0.992
Fu : 0.627171
METABOLISM
CYP 1A2 inhibitor : 0.135
CYP 1A2 substrate : 0.58
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.858
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.719
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.558
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.29
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MEDICINAL CHEMISTRY
QED : 0.448
SAscore : 3.337
Fsp : 0.5
MCE-18 : 1
NPscore : 1.624
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 : 0.011
H-HT : 0.032
DILI : 0.027
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.763
FDAMDD : 0.088
Skin Sensitization : 0.105
Carcinogencity : 0.046
Eye Corrosion : 0.177
Eye Irritation : 0.986
Respiratory Toxicity : 0.14
Bioconcentration Factor : 0.493
IGC50 : 1.471
LC50FM : 3.079
LC50DM : 2.603
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.003
NR-ER : 0.184
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.006
SR-ARE : 0.015
SR-ATAD5 : 0.007
SR-HSE : 0.009
SR-MMP : 0.006
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.735
t1/2 : 0.818
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