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

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Chemoinformaics analysis of (E)-cinnamoyl


Physiochemical Properties
Molecular Weight 893.655 nRot 21
Heavy Atom Molecular Weight 855.351 nRig 32
Exact Molecular Weight 893.128 nRing 4
Solubility: LogS -1.658 nHRing 3
Solubility: LogP -1.785 No. of Aliphatic Rings 1
Acid Count 4 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 58 No. of Aromatic Carbocycles 1
nHetero 28 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 7 No. of Arom Atom 15
No. of Oxygen atom 17 No. of Arom Bond 16
nHA 23 APOL 110.562
nHD 5 BPOL 87.1619
Medicinal Chemistry Properties
QED 0.032
Synth 6.305
Natural Product Likeliness 0.166
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.831
HIA 0.995
CACO-2 -6.547
Distribution
MDCK 0.00000337
BBB 0.711
PPB 0.522472
VDSS 0.522
Metabolism
FU 0.533023
CYP1A2-inh 0
CYP1A2-sub 0.063
CYP2c19-inh 0.048
CYP2c19-sub 0.024
CYP2c9-inh 0.006
CYP2c9-sub 0.727
CYP2d6-inh 0.015
CYP2d6-sub 0.053
CYP3a4-inh 0.004
CYP3a4-sub 0.006
Excretion
CL 1.435
T12 0.933
Toxicity
hERG 0.164
Ames 0.063
ROA 0.088
SkinSen 0.228
Carcinogencity 0.318
EI 0.004
Respiratory 0.793
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.551328
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A database of all the medicinal plants having PAN India presence.
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