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

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Chemoinformaics analysis of Kukulkanin B


Physiochemical Properties
Molecular Weight 286.283 nRot 4
Heavy Atom Molecular Weight 272.171 nRig 14
Exact Molecular Weight 286.084 nRing 2
Solubility: LogS -3.233 nHRing 0
Solubility: LogP 2.833 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 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 16 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 40.0651
nHD 3 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.594
Synth 2.248
Natural Product Likeliness 1.056
NR-PPAR-gamma 0.938
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.764
Distribution
MDCK 0.0000135
BBB 0.113
PPB 1.00229
VDSS 0.383
Metabolism
FU 0.0100114
CYP1A2-inh 0.954
CYP1A2-sub 0.499
CYP2c19-inh 0.522
CYP2c19-sub 0.062
CYP2c9-inh 0.722
CYP2c9-sub 0.89
CYP2d6-inh 0.546
CYP2d6-sub 0.765
CYP3a4-inh 0.721
CYP3a4-sub 0.248
Excretion
CL 12.018
T12 0.918
Toxicity
hERG 0.067
Ames 0.744
ROA 0.809
SkinSen 0.947
Carcinogencity 0.683
EI 0.947
Respiratory 0.679
NR-Aromatase 0.862
Antiviral Prediction
Antiviral Yes
Prediction 0.766593
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