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

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Chemoinformaics analysis of DARUTIGENOL


Physiochemical Properties
Molecular Weight 322.489 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 16
Exact Molecular Weight 322.251 nRing 3
Solubility: LogS -3.37 nHRing 0
Solubility: LogP 2.969 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 58.477
nHD 3 BPOL 34.109
Medicinal Chemistry Properties
QED 0.684
Synth 4.616
Natural Product Likeliness 3.496
NR-PPAR-gamma 0.205
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.18
Pgp-sub 0.019
HIA 0.011
CACO-2 -4.69
Distribution
MDCK 0.0000172
BBB 0.816
PPB 0.835519
VDSS 1.111
Metabolism
FU 0.123987
CYP1A2-inh 0.027
CYP1A2-sub 0.13
CYP2c19-inh 0.018
CYP2c19-sub 0.796
CYP2c9-inh 0.145
CYP2c9-sub 0.422
CYP2d6-inh 0.004
CYP2d6-sub 0.507
CYP3a4-inh 0.097
CYP3a4-sub 0.181
Excretion
CL 11.332
T12 0.158
Toxicity
hERG 0.004
Ames 0.024
ROA 0.084
SkinSen 0.034
Carcinogencity 0.027
EI 0.014
Respiratory 0.911
NR-Aromatase 0.319
Antiviral Prediction
Antiviral Yes
Prediction 0.540344
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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