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

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Chemoinformaics analysis of BARBATUSOL


Physiochemical Properties
Molecular Weight 300.442 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 17
Exact Molecular Weight 300.209 nRing 3
Solubility: LogS -4.798 nHRing 0
Solubility: LogP 5.887 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 53.6742
nHD 2 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.561
Synth 3.647
Natural Product Likeliness 2.2
NR-PPAR-gamma 0.978
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.966
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.718
Distribution
MDCK 0.0000204
BBB 0.815
PPB 0.996532
VDSS 4.51
Metabolism
FU 0.0104967
CYP1A2-inh 0.194
CYP1A2-sub 0.789
CYP2c19-inh 0.446
CYP2c19-sub 0.754
CYP2c9-inh 0.31
CYP2c9-sub 0.965
CYP2d6-inh 0.433
CYP2d6-sub 0.85
CYP3a4-inh 0.182
CYP3a4-sub 0.308
Excretion
CL 4.656
T12 0.198
Toxicity
hERG 0.003
Ames 0.031
ROA 0.403
SkinSen 0.504
Carcinogencity 0.196
EI 0.581
Respiratory 0.94
NR-Aromatase 0.584
Antiviral Prediction
Antiviral No
Prediction 0.752252
OSADHI

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