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Details of : Phenol,2-methoxy-4-(1-propenyl)
Canonical Smiles : CC=CC1=CC(=C(C=C1)OC(=O)C)OC
Inchi Key : IUSBVFZKQJGVEP-PLNGDYQASA-N
IUPAC : [2-methoxy-4-[(Z)-prop-1-enyl]phenyl] acetate
Pubchem ID : 1715136
Smiles : CC=CC1=CC(=C(C=C1)OC(=O)C)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.09
Volume : 220.74
Density : 0.934
nHA : 3
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 35.53
logS : -3.137
logP: 2.59
logD7.4 : 2.532
ABSORPTION
Caco-2 Permeability : -4.614
MDCK Permeability : 0.0000257773
Pgp-inhibitor : 0.89
Pgp-substrate : 0.006
HIA : 0.008
F20% : 0.379
F30% : 0.111
DISTRIBUTION
PPB : 0.847309
VD : 0.824
BBB Penetration : 0.995
Fu : 0.193737
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.585
CYP 2C19 substrate : 0.812
CYP 2C9 inhibitor : 0.177
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.894
CYP 3A4 inhibitor : 0.073
CYP 3A4 substrate : 0.403
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MEDICINAL CHEMISTRY
QED : 0.563
SAscore : 1.96
Fsp : 0.25
MCE-18 : 7
NPscore : 0.677
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.09
DILI : 0.553
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.03
Skin Sensitization : 0.962
Carcinogencity : 0.683
Eye Corrosion : 0.494
Eye Irritation : 0.961
Respiratory Toxicity : 0.23
Bioconcentration Factor : 0.877
IGC50 : 2.94
LC50FM : 4.342
LC50DM : 4.443
NR-AR : 0.071
NR-AR-LBD: 0.012
NR-AhR : 0.115
NR-Aromatase : 0.025
NR-ER : 0.114
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.004
SR-ARE : 0.184
SR-ATAD5 : 0.067
SR-HSE : 0.034
SR-MMP : 0.04
SR-p53 : 0.451
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.833
t1/2 : 0.84
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