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

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Chemoinformaics analysis of DESMOSTEROL


Physiochemical Properties
Molecular Weight 384.648 nRot 4
Heavy Atom Molecular Weight 340.296 nRig 21
Exact Molecular Weight 384.339 nRing 4
Solubility: LogS -6.828 nHRing 0
Solubility: LogP 7.307 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 75.2309
nHD 1 BPOL 44.1411
Medicinal Chemistry Properties
QED 0.504
Synth 4.3
Natural Product Likeliness 2.995
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.235
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.681
Distribution
MDCK 0.0000106
BBB 0.817
PPB 0.986945
VDSS 2.963
Metabolism
FU 0.0173091
CYP1A2-inh 0.094
CYP1A2-sub 0.378
CYP2c19-inh 0.082
CYP2c19-sub 0.925
CYP2c9-inh 0.152
CYP2c9-sub 0.402
CYP2d6-inh 0.013
CYP2d6-sub 0.482
CYP3a4-inh 0.223
CYP3a4-sub 0.326
Excretion
CL 21.085
T12 0.017
Toxicity
hERG 0.054
Ames 0.014
ROA 0.021
SkinSen 0.18
Carcinogencity 0.106
EI 0.011
Respiratory 0.556
NR-Aromatase 0.027
Antiviral Prediction
Antiviral No
Prediction 0.693807
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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