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

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Chemoinformaics analysis of Hispidacine


Physiochemical Properties
Molecular Weight 493.553 nRot 15
Heavy Atom Molecular Weight 458.273 nRig 13
Exact Molecular Weight 493.231 nRing 2
Solubility: LogS -1.808 nHRing 0
Solubility: LogP 0.962 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 10 APOL 73.4058
nHD 4 BPOL 46.0982
Medicinal Chemistry Properties
QED 0.292
Synth 3.565
Natural Product Likeliness 0.702
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.963
Pgp-sub 0.871
HIA 0.036
CACO-2 -5.102
Distribution
MDCK 0.0000202
BBB 0.359
PPB 0.395713
VDSS 1.203
Metabolism
FU 0.370468
CYP1A2-inh 0.018
CYP1A2-sub 0.126
CYP2c19-inh 0.012
CYP2c19-sub 0.912
CYP2c9-inh 0.002
CYP2c9-sub 0.26
CYP2d6-inh 0
CYP2d6-sub 0.854
CYP3a4-inh 0.086
CYP3a4-sub 0.853
Excretion
CL 4.842
T12 0.833
Toxicity
hERG 0.079
Ames 0.018
ROA 0.438
SkinSen 0.922
Carcinogencity 0.037
EI 0.008
Respiratory 0.253
NR-Aromatase 0.596
Antiviral Prediction
Antiviral Yes
Prediction 0.909161
OSADHI

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