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Details of : 4-(3-hydroxy-1-propenyl)-2-methoxy
Canonical Smiles : COC1=C(C=CC(=C1)C=CCO)O
Inchi Key : JMFRWRFFLBVWSI-IHWYPQMZSA-N
IUPAC : 4-[(Z)-3-hydroxyprop-1-enyl]-2-methoxypheno
Pubchem ID : 1549094
Smiles : COC1=C(C=CC(=C1)C=CCO)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.08
Volume : 188.785
Density : 0.954
nHA : 3
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 49.69
logS : -1.146
logP: 1.248
logD7.4 : 1.364
ABSORPTION
Caco-2 Permeability : -4.457
MDCK Permeability : 0.0000180471
Pgp-inhibitor : 0.001
Pgp-substrate : 0.321
HIA : 0.01
F20% : 0.005
F30% : 0.742
DISTRIBUTION
PPB : 0.807399
VD : 1.059
BBB Penetration : 0.295
Fu : 0.169568
METABOLISM
CYP 1A2 inhibitor : 0.709
CYP 1A2 substrate : 0.867
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.422
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.087
CYP 3A4 substrate : 0.241
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MEDICINAL CHEMISTRY
QED : 0.739
SAscore : 2.093
Fsp : 0.2
MCE-18 : 6
NPscore : 1.532
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.17
DILI : 0.045
AMES Toxicity : 0.141
Rat Oral Acute Toxicity : 0.386
FDAMDD : 0.09
Skin Sensitization : 0.949
Carcinogencity : 0.662
Eye Corrosion : 0.493
Eye Irritation : 0.987
Respiratory Toxicity : 0.502
Bioconcentration Factor : 0.707
IGC50 : 2.958
LC50FM : 3.625
LC50DM : 3.913
NR-AR : 0.033
NR-AR-LBD: 0.014
NR-AhR : 0.613
NR-Aromatase : 0.08
NR-ER : 0.152
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.011
SR-ARE : 0.482
SR-ATAD5 : 0.176
SR-HSE : 0.239
SR-MMP : 0.317
SR-p53 : 0.422
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.341
t1/2 : 0.92
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