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

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Chemoinformaics analysis of Kahweol


Physiochemical Properties
Molecular Weight 314.425 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 23
Exact Molecular Weight 314.188 nRing 5
Solubility: LogS -3.887 nHRing 1
Solubility: LogP 3.585 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 53.1426
nHD 2 BPOL 27.8194
Medicinal Chemistry Properties
QED 0.83
Synth 6.076
Natural Product Likeliness 3.064
NR-PPAR-gamma 0.4
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.829
HIA 0.007
CACO-2 -5.17
Distribution
MDCK 0.000016
BBB 0.27
PPB 0.958727
VDSS 1.477
Metabolism
FU 0.0348809
CYP1A2-inh 0.06
CYP1A2-sub 0.219
CYP2c19-inh 0.116
CYP2c19-sub 0.635
CYP2c9-inh 0.187
CYP2c9-sub 0.135
CYP2d6-inh 0.719
CYP2d6-sub 0.122
CYP3a4-inh 0.97
CYP3a4-sub 0.332
Excretion
CL 13.737
T12 0.562
Toxicity
hERG 0.244
Ames 0.009
ROA 0.958
SkinSen 0.717
Carcinogencity 0.82
EI 0.021
Respiratory 0.969
NR-Aromatase 0.878
Antiviral Prediction
Antiviral No
Prediction 0.626329
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A database of all the medicinal plants having PAN India presence.
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