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

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Chemoinformaics analysis of Kanokoside D


Physiochemical Properties
Molecular Weight 624.633 nRot 11
Heavy Atom Molecular Weight 580.281 nRig 23
Exact Molecular Weight 624.263 nRing 4
Solubility: LogS -0.36 nHRing 3
Solubility: LogP -2.208 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 87 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 16 APOL 87.2609
nHD 9 BPOL 55.4251
Medicinal Chemistry Properties
QED 0.099
Synth 5.475
Natural Product Likeliness 2.097
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.979
HIA 0.984
CACO-2 -6.25
Distribution
MDCK 0.000398907
BBB 0.358
PPB 0.191784
VDSS 0.271
Metabolism
FU 0.47443
CYP1A2-inh 0
CYP1A2-sub 0.015
CYP2c19-inh 0.001
CYP2c19-sub 0.068
CYP2c9-inh 0
CYP2c9-sub 0.078
CYP2d6-inh 0.001
CYP2d6-sub 0.062
CYP3a4-inh 0.016
CYP3a4-sub 0.022
Excretion
CL 1.039
T12 0.428
Toxicity
hERG 0.026
Ames 0.227
ROA 0.249
SkinSen 0.009
Carcinogencity 0.904
EI 0.004
Respiratory 0.013
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.508843
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