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

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Chemoinformaics analysis of CUCURBITACIN-K


Physiochemical Properties
Molecular Weight 532.674 nRot 5
Heavy Atom Molecular Weight 488.322 nRig 24
Exact Molecular Weight 532.304 nRing 4
Solubility: LogS -3.835 nHRing 0
Solubility: LogP 1.898 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 85.8549
nHD 5 BPOL 46.7451
Medicinal Chemistry Properties
QED 0.311
Synth 5.641
Natural Product Likeliness 2.242
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.969
Pgp-sub 0.357
HIA 0.749
CACO-2 -5.215
Distribution
MDCK 0.000022
BBB 0.959
PPB 0.658281
VDSS 0.403
Metabolism
FU 0.223223
CYP1A2-inh 0.001
CYP1A2-sub 0.448
CYP2c19-inh 0.013
CYP2c19-sub 0.838
CYP2c9-inh 0.016
CYP2c9-sub 0.236
CYP2d6-inh 0.002
CYP2d6-sub 0.09
CYP3a4-inh 0.608
CYP3a4-sub 0.645
Excretion
CL 4.879
T12 0.182
Toxicity
hERG 0
Ames 0.046
ROA 0.502
SkinSen 0.022
Carcinogencity 0.191
EI 0.006
Respiratory 0.668
NR-Aromatase 0.653
Antiviral Prediction
Antiviral Yes
Prediction 0.797364
OSADHI

A database of all the medicinal plants having PAN India presence.
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