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

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Chemoinformaics analysis of HIPPADINE


Physiochemical Properties
Molecular Weight 263.252 nRot 0
Heavy Atom Molecular Weight 254.18 nRig 24
Exact Molecular Weight 263.058 nRing 5
Solubility: LogS -7.404 nHRing 3
Solubility: LogP 3.635 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 19
nHA 4 APOL 36.2271
nHD 0 BPOL 15.0789
Medicinal Chemistry Properties
QED 0.458
Synth 2.405
Natural Product Likeliness 0.147
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.812
Distribution
MDCK 0.0000245
BBB 0.58
PPB 0.951374
VDSS 0.544
Metabolism
FU 0.0166986
CYP1A2-inh 0.984
CYP1A2-sub 0.187
CYP2c19-inh 0.941
CYP2c19-sub 0.175
CYP2c9-inh 0.618
CYP2c9-sub 0.889
CYP2d6-inh 0.932
CYP2d6-sub 0.894
CYP3a4-inh 0.906
CYP3a4-sub 0.13
Excretion
CL 13.475
T12 0.168
Toxicity
hERG 0.056
Ames 0.962
ROA 0.047
SkinSen 0.272
Carcinogencity 0.966
EI 0.58
Respiratory 0.349
NR-Aromatase 0.125
Antiviral Prediction
Antiviral Yes
Prediction 0.700833
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A database of all the medicinal plants having PAN India presence.
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