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

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Chemoinformaics analysis of HIPPOCAESCULIN


Physiochemical Properties
Molecular Weight 670.928 nRot 6
Heavy Atom Molecular Weight 608.432 nRig 30
Exact Molecular Weight 670.444 nRing 5
Solubility: LogS -4.051 nHRing 0
Solubility: LogP 4.669 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 110 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 114.557
nHD 7 BPOL 63.0668
Medicinal Chemistry Properties
QED 0.2
Synth 5.967
Natural Product Likeliness 2.916
NR-PPAR-gamma 0.258
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.647
CACO-2 -5.494
Distribution
MDCK 0.0000158
BBB 1
PPB 0.909931
VDSS 0.667
Metabolism
FU 0.0576716
CYP1A2-inh 0.002
CYP1A2-sub 0.329
CYP2c19-inh 0.008
CYP2c19-sub 0.737
CYP2c9-inh 0.034
CYP2c9-sub 0.274
CYP2d6-inh 0.002
CYP2d6-sub 0.091
CYP3a4-inh 0.186
CYP3a4-sub 0.147
Excretion
CL 3.992
T12 0.015
Toxicity
hERG 0.01
Ames 0.007
ROA 0.927
SkinSen 0.003
Carcinogencity 0.552
EI 0.006
Respiratory 0.973
NR-Aromatase 0.924
Antiviral Prediction
Antiviral Yes
Prediction 0.785022
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A database of all the medicinal plants having PAN India presence.
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