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

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Chemoinformaics analysis of kaempfolienol


Physiochemical Properties
Molecular Weight 354.487 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 16
Exact Molecular Weight 354.241 nRing 3
Solubility: LogS -3.437 nHRing 0
Solubility: LogP 2.268 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 60.081
nHD 5 BPOL 34.109
Medicinal Chemistry Properties
QED 0.458
Synth 5.086
Natural Product Likeliness 2.605
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.778
HIA 0.01
CACO-2 -4.933
Distribution
MDCK 0.0000337
BBB 0.305
PPB 0.65258
VDSS 0.998
Metabolism
FU 0.338369
CYP1A2-inh 0.014
CYP1A2-sub 0.372
CYP2c19-inh 0.016
CYP2c19-sub 0.776
CYP2c9-inh 0.029
CYP2c9-sub 0.081
CYP2d6-inh 0.002
CYP2d6-sub 0.056
CYP3a4-inh 0.236
CYP3a4-sub 0.208
Excretion
CL 4.876
T12 0.054
Toxicity
hERG 0.034
Ames 0.017
ROA 0.796
SkinSen 0.112
Carcinogencity 0.919
EI 0.034
Respiratory 0.984
NR-Aromatase 0.949
Antiviral Prediction
Antiviral Yes
Prediction 0.66553
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A database of all the medicinal plants having PAN India presence.
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