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Details of : 1-Penten-3-Ol
Canonical Smiles : Ccc(C=C)O
Inchi Key : Vhvmxwzxfboanq-Uhfffaoysa-N
IUPAC : Pent-1-En-3-Ol
Pubchem ID : 12020
Smiles : C=CC(O)CC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 86.07
Volume : 101.19
Density : 0.851
nHA : 1
nHD : 1
nRot : 2
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 1
TPSA : 20.23
logS : 0.234
logP: 0.78
logD7.4 : 0.844
ABSORPTION
Caco-2 Permeability : -4.234
MDCK Permeability : 0.0000305387
Pgp-inhibitor : 0
Pgp-substrate : 0.015
HIA : 0.01
F20% : 0.035
F30% : 0.817
DISTRIBUTION
PPB : 0.248147
VD : 1.035
BBB Penetration : 0.976
Fu : 0.649238
METABOLISM
CYP 1A2 inhibitor : 0.196
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.859
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.745
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.682
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.322
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MEDICINAL CHEMISTRY
QED : 0.496
SAscore : 3.527
Fsp : 0.6
MCE-18 : 1
NPscore : 2.021
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 : 0.015
H-HT : 0.023
DILI : 0.023
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.742
FDAMDD : 0.576
Skin Sensitization : 0.262
Carcinogencity : 0.051
Eye Corrosion : 0.072
Eye Irritation : 0.973
Respiratory Toxicity : 0.374
Bioconcentration Factor : 0.652
IGC50 : 1.882
LC50FM : 3.437
LC50DM : 3.559
NR-AR : 0.015
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.134
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.004
SR-ARE : 0.015
SR-ATAD5 : 0.007
SR-HSE : 0.014
SR-MMP : 0.008
SR-p53 : 0.004
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 : 7.83
t1/2 : 0.806
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