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

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Chemoinformaics analysis of Baurenol


Physiochemical Properties
Molecular Weight 426.729 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 26
Exact Molecular Weight 426.386 nRing 5
Solubility: LogS -6.44 nHRing 0
Solubility: LogP 7.383 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 84.2417
nHD 1 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.389
Synth 4.861
Natural Product Likeliness 3.401
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.252
Pgp-sub 0
HIA 0.008
CACO-2 -4.973
Distribution
MDCK 0.00000705
BBB 0.865
PPB 0.993906
VDSS 1.645
Metabolism
FU 0.0195681
CYP1A2-inh 0.023
CYP1A2-sub 0.436
CYP2c19-inh 0.064
CYP2c19-sub 0.967
CYP2c9-inh 0.097
CYP2c9-sub 0.216
CYP2d6-inh 0.054
CYP2d6-sub 0.708
CYP3a4-inh 0.254
CYP3a4-sub 0.691
Excretion
CL 17.772
T12 0.008
Toxicity
hERG 0.004
Ames 0.014
ROA 0.219
SkinSen 0.016
Carcinogencity 0.016
EI 0.055
Respiratory 0.97
NR-Aromatase 0.732
Antiviral Prediction
Antiviral No
Prediction 0.790049
OSADHI

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