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

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Chemoinformaics analysis of INOSITOL


Physiochemical Properties
Molecular Weight 180.156 nRot 0
Heavy Atom Molecular Weight 168.06 nRig 6
Exact Molecular Weight 180.063 nRing 1
Solubility: LogS -0.353 nHRing 0
Solubility: LogP -3.057 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 22.8335
nHD 6 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.227
Synth 1.714
Natural Product Likeliness 0.677
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.323
HIA 0.974
CACO-2 -5.334
Distribution
MDCK 0.0118743
BBB 0.693
PPB 0.123015
VDSS 0.834
Metabolism
FU 0.599799
CYP1A2-inh 0.175
CYP1A2-sub 0.027
CYP2c19-inh 0.012
CYP2c19-sub 0.057
CYP2c9-inh 0.002
CYP2c9-sub 0.173
CYP2d6-inh 0.005
CYP2d6-sub 0.146
CYP3a4-inh 0.004
CYP3a4-sub 0.008
Excretion
CL 1.72
T12 0.652
Toxicity
hERG 0.191
Ames 0.038
ROA 0.001
SkinSen 0.02
Carcinogencity 0.003
EI 0.815
Respiratory 0.02
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.891626
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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