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Details of : 3-Methylbut-2-En-1-Ol
Canonical Smiles : CC(=CCO)C
Inchi Key : ASUAYTHWZCLXAN-UHFFFAOYSA-N
IUPAC : 3-methylbut-2-en-1-ol
Pubchem ID : 11173
Smiles : CC(C)=CCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 86.07
Volume : 101.19
Density : 0.851
nHA : 1
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 20.23
logS : -0.435
logP: 1.255
logD7.4 : 0.88
ABSORPTION
Caco-2 Permeability : -4.296
MDCK Permeability : 0.0000902794
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.577
F30% : 0.881
DISTRIBUTION
PPB : 0.427126
VD : 1.548
BBB Penetration : 0.986
Fu : 0.542703
METABOLISM
CYP 1A2 inhibitor : 0.339
CYP 1A2 substrate : 0.186
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.744
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.411
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.201
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.212
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MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 2.798
Fsp : 0.6
MCE-18 : 0
NPscore : 2.441
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 : 0.014
H-HT : 0.91
DILI : 0.071
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.022
Skin Sensitization : 0.797
Carcinogencity : 0.465
Eye Corrosion : 0.921
Eye Irritation : 0.994
Respiratory Toxicity : 0.048
Bioconcentration Factor : 0.69
IGC50 : 1.39
LC50FM : 3.522
LC50DM : 3.422
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.017
NR-Aromatase : 0.004
NR-ER : 0.092
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.003
SR-ARE : 0.021
SR-ATAD5 : 0.005
SR-HSE : 0.164
SR-MMP : 0.008
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.375
t1/2 : 0.877
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