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

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Chemoinformaics analysis of CUCURBITACIN-E


Physiochemical Properties
Molecular Weight 556.696 nRot 5
Heavy Atom Molecular Weight 512.344 nRig 26
Exact Molecular Weight 556.304 nRing 4
Solubility: LogS -4.426 nHRing 0
Solubility: LogP 2.783 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 40 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 32 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 89.1949
nHD 3 BPOL 49.3491
Medicinal Chemistry Properties
QED 0.227
Synth 5.563
Natural Product Likeliness 2.391
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.904
CACO-2 -5.179
Distribution
MDCK 0.0000264
BBB 0.986
PPB 0.774377
VDSS 0.472
Metabolism
FU 0.216555
CYP1A2-inh 0.002
CYP1A2-sub 0.447
CYP2c19-inh 0.049
CYP2c19-sub 0.83
CYP2c9-inh 0.07
CYP2c9-sub 0.084
CYP2d6-inh 0.016
CYP2d6-sub 0.063
CYP3a4-inh 0.845
CYP3a4-sub 0.818
Excretion
CL 4.338
T12 0.091
Toxicity
hERG 0.004
Ames 0.026
ROA 0.223
SkinSen 0.042
Carcinogencity 0.725
EI 0.006
Respiratory 0.919
NR-Aromatase 0.823
Antiviral Prediction
Antiviral Yes
Prediction 0.828733
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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