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

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Chemoinformaics analysis of Cucurbitacin P


Physiochemical Properties
Molecular Weight 520.707 nRot 5
Heavy Atom Molecular Weight 472.323 nRig 22
Exact Molecular Weight 520.34 nRing 4
Solubility: LogS -3.962 nHRing 0
Solubility: LogP 2.096 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 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 7 No. of Arom Bond 0
nHA 7 APOL 87.7201
nHD 5 BPOL 49.8899
Medicinal Chemistry Properties
QED 0.352
Synth 5.402
Natural Product Likeliness 2.994
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.504
Pgp-sub 0.077
HIA 0.589
CACO-2 -4.973
Distribution
MDCK 0.0000124
BBB 0.963
PPB 0.698844
VDSS 0.733
Metabolism
FU 0.203017
CYP1A2-inh 0.001
CYP1A2-sub 0.249
CYP2c19-inh 0.007
CYP2c19-sub 0.866
CYP2c9-inh 0.018
CYP2c9-sub 0.741
CYP2d6-inh 0.002
CYP2d6-sub 0.126
CYP3a4-inh 0.486
CYP3a4-sub 0.191
Excretion
CL 6.696
T12 0.216
Toxicity
hERG 0.001
Ames 0.041
ROA 0.913
SkinSen 0.007
Carcinogencity 0.336
EI 0.007
Respiratory 0.92
NR-Aromatase 0.853
Antiviral Prediction
Antiviral Yes
Prediction 0.640408
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