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

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Chemoinformaics analysis of BYAKANGELICOL


Physiochemical Properties
Molecular Weight 316.309 nRot 4
Heavy Atom Molecular Weight 300.181 nRig 19
Exact Molecular Weight 316.095 nRing 4
Solubility: LogS -4.228 nHRing 3
Solubility: LogP 2.84 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 6 No. of Arom Bond 15
nHA 6 APOL 43.8707
nHD 0 BPOL 25.5993
Medicinal Chemistry Properties
QED 0.544
Synth 3.392
Natural Product Likeliness 1.935
NR-PPAR-gamma 0.139
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.204
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.704
Distribution
MDCK 0.0000325
BBB 0.019
PPB 0.765443
VDSS 0.713
Metabolism
FU 0.152
CYP1A2-inh 0.951
CYP1A2-sub 0.892
CYP2c19-inh 0.471
CYP2c19-sub 0.427
CYP2c9-inh 0.712
CYP2c9-sub 0.408
CYP2d6-inh 0.522
CYP2d6-sub 0.658
CYP3a4-inh 0.619
CYP3a4-sub 0.467
Excretion
CL 12.42
T12 0.358
Toxicity
hERG 0.031
Ames 0.17
ROA 0.648
SkinSen 0.233
Carcinogencity 0.792
EI 0.104
Respiratory 0.81
NR-Aromatase 0.847
Antiviral Prediction
Antiviral Yes
Prediction 0.824946
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A database of all the medicinal plants having PAN India presence.
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