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

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Chemoinformaics analysis of CUCURBITACIN-H


Physiochemical Properties
Molecular Weight 534.69 nRot 5
Heavy Atom Molecular Weight 488.322 nRig 23
Exact Molecular Weight 534.319 nRing 4
Solubility: LogS -3.38 nHRing 0
Solubility: LogP 1.86 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 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 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 87.1885
nHD 5 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.336
Synth 5.466
Natural Product Likeliness 2.963
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.218
Pgp-sub 0.304
HIA 0.57
CACO-2 -5.112
Distribution
MDCK 0.0000116
BBB 0.891
PPB 0.570919
VDSS 0.476
Metabolism
FU 0.251029
CYP1A2-inh 0.001
CYP1A2-sub 0.132
CYP2c19-inh 0.006
CYP2c19-sub 0.87
CYP2c9-inh 0.006
CYP2c9-sub 0.259
CYP2d6-inh 0.002
CYP2d6-sub 0.107
CYP3a4-inh 0.386
CYP3a4-sub 0.24
Excretion
CL 3.3
T12 0.306
Toxicity
hERG 0
Ames 0.035
ROA 0.969
SkinSen 0.009
Carcinogencity 0.236
EI 0.007
Respiratory 0.942
NR-Aromatase 0.845
Antiviral Prediction
Antiviral Yes
Prediction 0.71367
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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