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

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Chemoinformaics analysis of BYAKANGELICIN


Physiochemical Properties
Molecular Weight 334.324 nRot 5
Heavy Atom Molecular Weight 316.18 nRig 16
Exact Molecular Weight 334.105 nRing 3
Solubility: LogS -3.177 nHRing 2
Solubility: LogP 1.706 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 7 No. of Arom Bond 15
nHA 7 APOL 46.0063
nHD 2 BPOL 25.8697
Medicinal Chemistry Properties
QED 0.688
Synth 3.365
Natural Product Likeliness 1.69
NR-PPAR-gamma 0.307
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.019
HIA 0.083
CACO-2 -4.973
Distribution
MDCK 0.0000312
BBB 0.079
PPB 0.744135
VDSS 1.081
Metabolism
FU 0.181356
CYP1A2-inh 0.896
CYP1A2-sub 0.758
CYP2c19-inh 0.098
CYP2c19-sub 0.295
CYP2c9-inh 0.439
CYP2c9-sub 0.385
CYP2d6-inh 0.64
CYP2d6-sub 0.35
CYP3a4-inh 0.412
CYP3a4-sub 0.303
Excretion
CL 10.98
T12 0.595
Toxicity
hERG 0.025
Ames 0.158
ROA 0.472
SkinSen 0.105
Carcinogencity 0.827
EI 0.024
Respiratory 0.035
NR-Aromatase 0.736
Antiviral Prediction
Antiviral Yes
Prediction 0.766439
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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