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

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Chemoinformaics analysis of BOERHAVISTEROL


Physiochemical Properties
Molecular Weight 414.718 nRot 8
Heavy Atom Molecular Weight 364.318 nRig 17
Exact Molecular Weight 414.386 nRing 3
Solubility: LogS -6.955 nHRing 0
Solubility: LogP 8.02 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.5716
nHD 1 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.396
Synth 4.81
Natural Product Likeliness 2.506
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.665
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.572
Distribution
MDCK 0.00000863
BBB 0.798
PPB 0.985429
VDSS 2.063
Metabolism
FU 0.0114072
CYP1A2-inh 0.058
CYP1A2-sub 0.532
CYP2c19-inh 0.107
CYP2c19-sub 0.899
CYP2c9-inh 0.138
CYP2c9-sub 0.475
CYP2d6-inh 0.02
CYP2d6-sub 0.442
CYP3a4-inh 0.355
CYP3a4-sub 0.685
Excretion
CL 12.616
T12 0.014
Toxicity
hERG 0.006
Ames 0.018
ROA 0.021
SkinSen 0.027
Carcinogencity 0.165
EI 0.012
Respiratory 0.286
NR-Aromatase 0.015
Antiviral Prediction
Antiviral No
Prediction 0.726545
OSADHI

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