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

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Chemoinformaics analysis of HEXANDRASIDE-E


Physiochemical Properties
Molecular Weight 678.64 nRot 9
Heavy Atom Molecular Weight 640.336 nRig 31
Exact Molecular Weight 678.216 nRing 5
Solubility: LogS -3.836 nHRing 3
Solubility: LogP -0.007 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 91.6101
nHD 10 BPOL 47.6699
Medicinal Chemistry Properties
QED 0.118
Synth 4.965
Natural Product Likeliness 1.824
NR-PPAR-gamma 0.822
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.997
HIA 0.936
CACO-2 -6.259
Distribution
MDCK 0.0000895
BBB 0.253
PPB 0.683449
VDSS 0.816
Metabolism
FU 0.195714
CYP1A2-inh 0.009
CYP1A2-sub 0.013
CYP2c19-inh 0.003
CYP2c19-sub 0.062
CYP2c9-inh 0
CYP2c9-sub 0.262
CYP2d6-inh 0.006
CYP2d6-sub 0.135
CYP3a4-inh 0.006
CYP3a4-sub 0.005
Excretion
CL 1.576
T12 0.235
Toxicity
hERG 0.009
Ames 0.683
ROA 0.059
SkinSen 0.014
Carcinogencity 0.118
EI 0.004
Respiratory 0.008
NR-Aromatase 0.91
Antiviral Prediction
Antiviral Yes
Prediction 0.900149
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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