OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Benzyl cinnamate


Physiochemical Properties
Molecular Weight 238.286 nRot 4
Heavy Atom Molecular Weight 224.174 nRig 14
Exact Molecular Weight 238.099 nRing 2
Solubility: LogS -4.052 nHRing 0
Solubility: LogP 3.91 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 37.6591
nHD 0 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.602
Synth 1.54
Natural Product Likeliness 0.057
NR-PPAR-gamma 0.112
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.512
Pgp-sub 0.005
HIA 0.007
CACO-2 -4.649
Distribution
MDCK 0.0000332
BBB 0.624
PPB 0.977052
VDSS 0.974
Metabolism
FU 0.0256712
CYP1A2-inh 0.986
CYP1A2-sub 0.202
CYP2c19-inh 0.963
CYP2c19-sub 0.072
CYP2c9-inh 0.881
CYP2c9-sub 0.145
CYP2d6-inh 0.091
CYP2d6-sub 0.156
CYP3a4-inh 0.063
CYP3a4-sub 0.317
Excretion
CL 10.868
T12 0.773
Toxicity
hERG 0.266
Ames 0.759
ROA 0.022
SkinSen 0.953
Carcinogencity 0.228
EI 0.857
Respiratory 0.153
NR-Aromatase 0.046
Antiviral Prediction
Antiviral No
Prediction 0.713517
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