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

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Chemoinformaics analysis of CUCURBITACIN B


Physiochemical Properties
Molecular Weight 558.712 nRot 5
Heavy Atom Molecular Weight 512.344 nRig 25
Exact Molecular Weight 558.319 nRing 4
Solubility: LogS -4.219 nHRing 0
Solubility: LogP 2.621 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 90.5285
nHD 3 BPOL 51.3555
Medicinal Chemistry Properties
QED 0.265
Synth 5.399
Natural Product Likeliness 3.075
NR-PPAR-gamma 0.438
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.989
Pgp-sub 0.042
HIA 0.79
CACO-2 -5.176
Distribution
MDCK 0.0000231
BBB 0.951
PPB 0.746885
VDSS 0.548
Metabolism
FU 0.190492
CYP1A2-inh 0.001
CYP1A2-sub 0.141
CYP2c19-inh 0.021
CYP2c19-sub 0.872
CYP2c9-inh 0.033
CYP2c9-sub 0.119
CYP2d6-inh 0.011
CYP2d6-sub 0.078
CYP3a4-inh 0.754
CYP3a4-sub 0.646
Excretion
CL 3.831
T12 0.186
Toxicity
hERG 0.003
Ames 0.024
ROA 0.891
SkinSen 0.017
Carcinogencity 0.91
EI 0.006
Respiratory 0.968
NR-Aromatase 0.869
Antiviral Prediction
Antiviral Yes
Prediction 0.827507
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A database of all the medicinal plants having PAN India presence.
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