Canonical Smiles : Cc=Cc1=Cc=C(C=C1)Oc
Inchi Key : Ruvinxpywbrojd-Onegzznksa-N
IUPAC : 1-Methoxy-4-[(E)-Prop-1-Enyl]Benzene
Pubchem ID : 637563
Smiles : CC=Cc1ccc(OC)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.09
Volume : 171.204
Density : 0.865
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 9.23
logS : -3.558
logP: 3.275
logD7.4 : 3.258
ABSORPTION
Caco-2 Permeability : -4.44
MDCK Permeability : 0.0000216429
Pgp-inhibitor : 0.051
Pgp-substrate : 0.007
HIA : 0.005
F20% : 0.004
F30% : 0.008
DISTRIBUTION
PPB : 0.949951
VD : 2.879
BBB Penetration : 0.643
Fu : 0.052312
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.707
CYP 2C19 substrate : 0.832
CYP 2C9 inhibitor : 0.173
CYP 2C9 substrate : 0.92
CYP 2D6 inhibitor : 0.442
CYP 2D6 substrate : 0.929
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.556
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 1.653
Fsp : 0.2
MCE-18 : 5
NPscore : 0.354
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.095
H-HT : 0.57
DILI : 0.222
AMES Toxicity : 0.145
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.052
Skin Sensitization : 0.958
Carcinogencity : 0.482
Eye Corrosion : 0.879
Eye Irritation : 0.991
Respiratory Toxicity : 0.221
Bioconcentration Factor : 2.286
IGC50 : 3.464
LC50FM : 3.84
LC50DM : 4.524
NR-AR : 0.013
NR-AR-LBD: 0.005
NR-AhR : 0.018
NR-Aromatase : 0.012
NR-ER : 0.525
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.002
SR-ARE : 0.325
SR-ATAD5 : 0.097
SR-HSE : 0.01
SR-MMP : 0.057
SR-p53 : 0.064
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 : 0
EXCRETION
CL : 11.146
t1/2 : 0.638
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