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

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Chemoinformaics analysis of Pantothenic acid


Physiochemical Properties
Molecular Weight 219.237 nRot 6
Heavy Atom Molecular Weight 202.101 nRig 54
Exact Molecular Weight 219.111 nRing 0
Solubility: LogS -2.536 nHRing 0
Solubility: LogP 1.905 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 31.4755
nHD 4 BPOL 19.3605
Medicinal Chemistry Properties
QED 0.111
Synth 7.348
Natural Product Likeliness 2.312
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.037
Pgp-sub 0.097
HIA 0.914
CACO-2 -5.721
Distribution
MDCK 0.000150113
BBB 0.043
PPB 0.737122
VDSS -0.215
Metabolism
FU 0.0956296
CYP1A2-inh 0
CYP1A2-sub 0.43
CYP2c19-inh 0
CYP2c19-sub 0.403
CYP2c9-inh 0
CYP2c9-sub 0.04
CYP2d6-inh 0
CYP2d6-sub 0.133
CYP3a4-inh 0.002
CYP3a4-sub 0.049
Excretion
CL 1.23
T12 0.018
Toxicity
hERG 0.017
Ames 0.076
ROA 0.98
SkinSen 0.002
Carcinogencity 0.066
EI 0.001
Respiratory 0.036
NR-Aromatase 0.438
Antiviral Prediction
Antiviral No
Prediction 0.886923
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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