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Plant Name |
Plant List having: Benzyl-2,3-Dimethyl-Crotonate | 1 | Begonia palmata |
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Details of : Benzyl-2,3-Dimethyl-Crotonate
Canonical Smiles : CC(=C(C)C(=O)OCC1=CC=CC=C1)C
Inchi Key : LHDWSNQMWAZQPX-UHFFFAOYSA-N
IUPAC : benzyl 2,3-dimethylbut-2-enoate
Pubchem ID : 61402
Smiles : CC(=C(C)C(=O)OCC1=CC=CC=C1)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.12
Volume : 229.246
Density : 0.89
nHA : 2
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 26.3
logS : -3.043
logP: 3.3
logD7.4 : 3.892
ABSORPTION
Caco-2 Permeability : -4.288
MDCK Permeability : 0.0000297571
Pgp-inhibitor : 0.2
Pgp-substrate : 0.033
HIA : 0.003
F20% : 0.084
F30% : 0.123
DISTRIBUTION
PPB : 0.913825
VD : 1.746
BBB Penetration : 0.105
Fu : 0.102462
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.91
CYP 2C19 inhibitor : 0.966
CYP 2C19 substrate : 0.645
CYP 2C9 inhibitor : 0.847
CYP 2C9 substrate : 0.272
CYP 2D6 inhibitor : 0.88
CYP 2D6 substrate : 0.175
CYP 3A4 inhibitor : 0.163
CYP 3A4 substrate : 0.669
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MEDICINAL CHEMISTRY
QED : 0.558
SAscore : 1.94
Fsp : 0.308
MCE-18 : 7
NPscore : 0.361
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.017
DILI : 0.3
AMES Toxicity : 0.105
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.015
Skin Sensitization : 0.576
Carcinogencity : 0.168
Eye Corrosion : 0.903
Eye Irritation : 0.989
Respiratory Toxicity : 0.132
Bioconcentration Factor : 0.637
IGC50 : 3.723
LC50FM : 4.454
LC50DM : 4
NR-AR : 0.027
NR-AR-LBD: 0.004
NR-AhR : 0.047
NR-Aromatase : 0.01
NR-ER : 0.173
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.002
SR-ARE : 0.029
SR-ATAD5 : 0.007
SR-HSE : 0.058
SR-MMP : 0.013
SR-p53 : 0.051
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.334
t1/2 : 0.805
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