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

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Chemoinformaics analysis of CUCURBITACIN D


Physiochemical Properties
Molecular Weight 516.675 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 24
Exact Molecular Weight 516.309 nRing 4
Solubility: LogS -3.934 nHRing 0
Solubility: LogP 2.049 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 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 44 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 85.0529
nHD 4 BPOL 46.7451
Medicinal Chemistry Properties
QED 0.334
Synth 5.347
Natural Product Likeliness 3.117
NR-PPAR-gamma 0.117
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.661
Pgp-sub 0.065
HIA 0.337
CACO-2 -5.059
Distribution
MDCK 0.0000226
BBB 0.974
PPB 0.691451
VDSS 0.538
Metabolism
FU 0.189626
CYP1A2-inh 0.001
CYP1A2-sub 0.193
CYP2c19-inh 0.018
CYP2c19-sub 0.868
CYP2c9-inh 0.027
CYP2c9-sub 0.202
CYP2d6-inh 0.004
CYP2d6-sub 0.089
CYP3a4-inh 0.715
CYP3a4-sub 0.451
Excretion
CL 4.028
T12 0.214
Toxicity
hERG 0.003
Ames 0.028
ROA 0.907
SkinSen 0.02
Carcinogencity 0.853
EI 0.006
Respiratory 0.954
NR-Aromatase 0.885
Antiviral Prediction
Antiviral Yes
Prediction 0.707433
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