Canonical Smiles : C=Ccc1=Cc=C(C=C1)O
Inchi Key : Rgibxdhonmxtli-Uhfffaoysa-N
IUPAC : 4-Prop-2-Enylphenol
Pubchem ID : 68147
Smiles : C=CCc1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 134.07
Volume : 153.908
Density : 0.871
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 20.23
logS : -1.855
logP: 2.444
logD7.4 : 2.361
ABSORPTION
Caco-2 Permeability : -4.377
MDCK Permeability : 0.0000297244
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.005
F20% : 0.884
F30% : 0.91
DISTRIBUTION
PPB : 0.898186
VD : 0.828
BBB Penetration : 0.126
Fu : 0.0639209
METABOLISM
CYP 1A2 inhibitor : 0.899
CYP 1A2 substrate : 0.586
CYP 2C19 inhibitor : 0.783
CYP 2C19 substrate : 0.365
CYP 2C9 inhibitor : 0.265
CYP 2C9 substrate : 0.877
CYP 2D6 inhibitor : 0.771
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.134
CYP 3A4 substrate : 0.308
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MEDICINAL CHEMISTRY
QED : 0.614
SAscore : 1.885
Fsp : 0.111
MCE-18 : 5
NPscore : 1.07
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.031
DILI : 0.029
AMES Toxicity : 0.076
Rat Oral Acute Toxicity : 0.219
FDAMDD : 0.096
Skin Sensitization : 0.888
Carcinogencity : 0.569
Eye Corrosion : 0.918
Eye Irritation : 0.99
Respiratory Toxicity : 0.189
Bioconcentration Factor : 1.047
IGC50 : 3.666
LC50FM : 4.04
LC50DM : 4.749
NR-AR : 0.022
NR-AR-LBD: 0.017
NR-AhR : 0.099
NR-Aromatase : 0.007
NR-ER : 0.799
NR-ER-LBD : 0.839
NR-PPAR-gamma : 0.004
SR-ARE : 0.132
SR-ATAD5 : 0.254
SR-HSE : 0.063
SR-MMP : 0.447
SR-p53 : 0.095
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.156
t1/2 : 0.889
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