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

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Chemoinformaics analysis of (+)-ALPHA-TERPINEOL


Physiochemical Properties
Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.183 nHRing 0
Solubility: LogP 3.084 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 1 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.575
Synth 3.214
Natural Product Likeliness 2.436
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.193
Distribution
MDCK 0.0000197
BBB 0.981
PPB 0.898799
VDSS 1.307
Metabolism
FU 0.136864
CYP1A2-inh 0.112
CYP1A2-sub 0.301
CYP2c19-inh 0.06
CYP2c19-sub 0.83
CYP2c9-inh 0.059
CYP2c9-sub 0.87
CYP2d6-inh 0.008
CYP2d6-sub 0.311
CYP3a4-inh 0.018
CYP3a4-sub 0.207
Excretion
CL 8.942
T12 0.527
Toxicity
hERG 0.008
Ames 0.003
ROA 0.012
SkinSen 0.361
Carcinogencity 0.71
EI 0.982
Respiratory 0.03
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.929017
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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