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

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Chemoinformaics analysis of Isokhusimol


Physiochemical Properties
Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.56 nHRing 0
Solubility: LogP 3.484 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
Medicinal Chemistry Properties
QED 0.672
Synth 5.544
Natural Product Likeliness 2.733
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.569
Distribution
MDCK 0.0000151
BBB 0.922
PPB 0.69626
VDSS 0.866
Metabolism
FU 0.340304
CYP1A2-inh 0.103
CYP1A2-sub 0.624
CYP2c19-inh 0.106
CYP2c19-sub 0.883
CYP2c9-inh 0.236
CYP2c9-sub 0.766
CYP2d6-inh 0.009
CYP2d6-sub 0.865
CYP3a4-inh 0.074
CYP3a4-sub 0.263
Excretion
CL 10.657
T12 0.083
Toxicity
hERG 0.017
Ames 0.016
ROA 0.056
SkinSen 0.105
Carcinogencity 0.041
EI 0.116
Respiratory 0.887
NR-Aromatase 0.029
Antiviral Prediction
Antiviral Yes
Prediction 0.874043
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A database of all the medicinal plants having PAN India presence.
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