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

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Chemoinformaics analysis of cassumunin A


Physiochemical Properties
Molecular Weight 558.627 nRot 13
Heavy Atom Molecular Weight 524.355 nRig 23
Exact Molecular Weight 558.225 nRing 3
Solubility: LogS -5.405 nHRing 0
Solubility: LogP 4.093 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 8 No. of Arom Bond 18
nHA 8 APOL 84.197
nHD 2 BPOL 42.789
Medicinal Chemistry Properties
QED 0.188
Synth 3.42
Natural Product Likeliness 0.926
NR-PPAR-gamma 0.977
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.813
HIA 0.042
CACO-2 -5.113
Distribution
MDCK 0.0000161
BBB 0.006
PPB 0.982995
VDSS 0.303
Metabolism
FU 0.0133218
CYP1A2-inh 0.13
CYP1A2-sub 0.946
CYP2c19-inh 0.431
CYP2c19-sub 0.538
CYP2c9-inh 0.762
CYP2c9-sub 0.931
CYP2d6-inh 0.01
CYP2d6-sub 0.92
CYP3a4-inh 0.825
CYP3a4-sub 0.914
Excretion
CL 9.049
T12 0.891
Toxicity
hERG 0.268
Ames 0.167
ROA 0.576
SkinSen 0.949
Carcinogencity 0.5
EI 0.034
Respiratory 0.963
NR-Aromatase 0.778
Antiviral Prediction
Antiviral Yes
Prediction 0.848249
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