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

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Chemoinformaics analysis of VERATRIC ALDEHYDE


Physiochemical Properties
Molecular Weight 166.176 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -1.917 nHRing 0
Solubility: LogP 1.295 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 3 No. of Arom Bond 6
nHA 3 APOL 24.1039
nHD 0 BPOL 14.3721
Medicinal Chemistry Properties
QED 0.638
Synth 1.586
Natural Product Likeliness 0.147
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.051
HIA 0.015
CACO-2 -4.469
Distribution
MDCK 0.0000172
BBB 0.991
PPB 0.719976
VDSS 0.965
Metabolism
FU 0.213154
CYP1A2-inh 0.919
CYP1A2-sub 0.905
CYP2c19-inh 0.167
CYP2c19-sub 0.829
CYP2c9-inh 0.022
CYP2c9-sub 0.774
CYP2d6-inh 0.008
CYP2d6-sub 0.817
CYP3a4-inh 0.02
CYP3a4-sub 0.343
Excretion
CL 8.409
T12 0.836
Toxicity
hERG 0.085
Ames 0.055
ROA 0.025
SkinSen 0.335
Carcinogencity 0.076
EI 0.986
Respiratory 0.612
NR-Aromatase 0.049
Antiviral Prediction
Antiviral No
Prediction 0.868856
OSADHI

A database of all the medicinal plants having PAN India presence.
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