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

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Chemoinformaics analysis of HYPOEPISTEPHANINE


Physiochemical Properties
Molecular Weight 592.692 nRot 3
Heavy Atom Molecular Weight 556.404 nRig 42
Exact Molecular Weight 592.257 nRing 8
Solubility: LogS -6.694 nHRing 4
Solubility: LogP 5.777 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 91.1366
nHD 1 BPOL 47.6455
Medicinal Chemistry Properties
QED 0.284
Synth 5.632
Natural Product Likeliness 2.088
NR-PPAR-gamma 0.079
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.82
HIA 0.006
CACO-2 -5.759
Distribution
MDCK 0.0000185
BBB 0.155
PPB 0.937218
VDSS 0.626
Metabolism
FU 0.0262167
CYP1A2-inh 0.087
CYP1A2-sub 0.958
CYP2c19-inh 0.126
CYP2c19-sub 0.934
CYP2c9-inh 0.079
CYP2c9-sub 0.644
CYP2d6-inh 0.01
CYP2d6-sub 0.936
CYP3a4-inh 0.1
CYP3a4-sub 0.946
Excretion
CL 8.563
T12 0.151
Toxicity
hERG 0.946
Ames 0.116
ROA 0.326
SkinSen 0.853
Carcinogencity 0.043
EI 0.005
Respiratory 0.634
NR-Aromatase 0.214
Antiviral Prediction
Antiviral Yes
Prediction 0.761802
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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