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Details of : Benzyl Benzoate
Canonical Smiles : C1=Cc=C(C=C1)Coc(=O)C2=Cc=Cc=C2
Inchi Key : Sesfryspdflnch-Uhfffaoysa-N
IUPAC : Benzyl Benzoate
Pubchem ID : 2345
Smiles : O=C(OCc1ccccc1)c1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.08
Volume : 232.713
Density : 0.911
nHA : 2
nHD : 0
nRot : 4
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 0
TPSA : 26.3
logS : -3.846
logP: 3.509
logD7.4 : 4.142
ABSORPTION
Caco-2 Permeability : -4.484
MDCK Permeability : 0.0000325021
Pgp-inhibitor : 0.014
Pgp-substrate : 0
HIA : 0.004
F20% : 0.584
F30% : 0.091
DISTRIBUTION
PPB : 0.979194
VD : 0.931
BBB Penetration : 0.25
Fu : 0.0293544
METABOLISM
CYP 1A2 inhibitor : 0.983
CYP 1A2 substrate : 0.235
CYP 2C19 inhibitor : 0.958
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.713
CYP 2C9 substrate : 0.098
CYP 2D6 inhibitor : 0.077
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.248
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MEDICINAL CHEMISTRY
QED : 0.731
SAscore : 1.206
Fsp : 0.071
MCE-18 : 9
NPscore : -0.354
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.154
H-HT : 0.021
DILI : 0.872
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.009
Skin Sensitization : 0.505
Carcinogencity : 0.42
Eye Corrosion : 0.043
Eye Irritation : 0.988
Respiratory Toxicity : 0.038
Bioconcentration Factor : 0.603
IGC50 : 4.359
LC50FM : 4.622
LC50DM : 4.521
NR-AR : 0.014
NR-AR-LBD: 0.018
NR-AhR : 0.195
NR-Aromatase : 0.015
NR-ER : 0.84
NR-ER-LBD : 0.557
NR-PPAR-gamma : 0.003
SR-ARE : 0.029
SR-ATAD5 : 0.363
SR-HSE : 0.078
SR-MMP : 0.077
SR-p53 : 0.015
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 : 12.285
t1/2 : 0.803
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