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

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Chemoinformaics analysis of HEXANDRASIDE-B


Physiochemical Properties
Molecular Weight 880.846 nRot 13
Heavy Atom Molecular Weight 828.43 nRig 38
Exact Molecular Weight 880.3 nRing 6
Solubility: LogS -4.005 nHRing 4
Solubility: LogP 0.389 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 114 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 62 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 41 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 21 APOL 119.985
nHD 10 BPOL 69.5268
Medicinal Chemistry Properties
QED 0.069
Synth 5.649
Natural Product Likeliness 1.856
NR-PPAR-gamma 0.851
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.015
Pgp-sub 0.999
HIA 0.987
CACO-2 -6.271
Distribution
MDCK 0.000231441
BBB 0.264
PPB 0.612661
VDSS 0.57
Metabolism
FU 0.205061
CYP1A2-inh 0.001
CYP1A2-sub 0.018
CYP2c19-inh 0.002
CYP2c19-sub 0.089
CYP2c9-inh 0
CYP2c9-sub 0.181
CYP2d6-inh 0.003
CYP2d6-sub 0.138
CYP3a4-inh 0.008
CYP3a4-sub 0.005
Excretion
CL 1.445
T12 0.064
Toxicity
hERG 0.01
Ames 0.647
ROA 0.034
SkinSen 0.006
Carcinogencity 0.225
EI 0.002
Respiratory 0.004
NR-Aromatase 0.903
Antiviral Prediction
Antiviral Yes
Prediction 0.816265
OSADHI

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