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

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Chemoinformaics analysis of ALPHA-ROTUNOL


Physiochemical Properties
Molecular Weight 234.339 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -3.303 nHRing 0
Solubility: LogP 2.492 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 1 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.708
Synth 4.354
Natural Product Likeliness 2.97
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.62
Distribution
MDCK 0.0000229
BBB 0.548
PPB 0.782695
VDSS 1.422
Metabolism
FU 0.156917
CYP1A2-inh 0.028
CYP1A2-sub 0.832
CYP2c19-inh 0.152
CYP2c19-sub 0.896
CYP2c9-inh 0.067
CYP2c9-sub 0.287
CYP2d6-inh 0.007
CYP2d6-sub 0.675
CYP3a4-inh 0.064
CYP3a4-sub 0.795
Excretion
CL 7.766
T12 0.252
Toxicity
hERG 0.022
Ames 0.013
ROA 0.036
SkinSen 0.312
Carcinogencity 0.918
EI 0.241
Respiratory 0.868
NR-Aromatase 0.728
Antiviral Prediction
Antiviral Yes
Prediction 0.91704
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A database of all the medicinal plants having PAN India presence.
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