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

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Chemoinformaics analysis of Cinnamic aldehyde


Physiochemical Properties
Molecular Weight 132.162 nRot 2
Heavy Atom Molecular Weight 124.098 nRig 8
Exact Molecular Weight 132.058 nRing 1
Solubility: LogS -2.039 nHRing 0
Solubility: LogP 2.174 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 21.1663
nHD 0 BPOL 8.89366
Medicinal Chemistry Properties
QED 0.443
Synth 1.933
Natural Product Likeliness 0.81
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.013
CACO-2 -4.467
Distribution
MDCK 0.0000212
BBB 0.981
PPB 0.878658
VDSS 1.629
Metabolism
FU 0.11539
CYP1A2-inh 0.938
CYP1A2-sub 0.29
CYP2c19-inh 0.234
CYP2c19-sub 0.664
CYP2c9-inh 0.104
CYP2c9-sub 0.686
CYP2d6-inh 0.005
CYP2d6-sub 0.838
CYP3a4-inh 0.007
CYP3a4-sub 0.242
Excretion
CL 5.501
T12 0.813
Toxicity
hERG 0.032
Ames 0.869
ROA 0.743
SkinSen 0.96
Carcinogencity 0.535
EI 0.993
Respiratory 0.953
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.888814
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A database of all the medicinal plants having PAN India presence.
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