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

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Chemoinformaics analysis of Intricatinol


Physiochemical Properties
Molecular Weight 298.294 nRot 2
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 298.084 nRing 3
Solubility: LogS -3.534 nHRing 1
Solubility: LogP 2.968 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 41.7351
nHD 2 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.727
Synth 2.271
Natural Product Likeliness 0.741
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.372
HIA 0.006
CACO-2 -4.743
Distribution
MDCK 0.0000135
BBB 0.026
PPB 0.990491
VDSS 0.388
Metabolism
FU 0.0235307
CYP1A2-inh 0.923
CYP1A2-sub 0.774
CYP2c19-inh 0.807
CYP2c19-sub 0.073
CYP2c9-inh 0.806
CYP2c9-sub 0.854
CYP2d6-inh 0.7
CYP2d6-sub 0.86
CYP3a4-inh 0.401
CYP3a4-sub 0.421
Excretion
CL 8.602
T12 0.885
Toxicity
hERG 0.015
Ames 0.182
ROA 0.525
SkinSen 0.745
Carcinogencity 0.792
EI 0.814
Respiratory 0.204
NR-Aromatase 0.772
Antiviral Prediction
Antiviral Yes
Prediction 0.799077
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A database of all the medicinal plants having PAN India presence.
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