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

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Chemoinformaics analysis of Cascaroside B


Physiochemical Properties
Molecular Weight 580.539 nRot 6
Heavy Atom Molecular Weight 548.283 nRig 28
Exact Molecular Weight 580.179 nRing 5
Solubility: LogS -2.286 nHRing 2
Solubility: LogP -0.523 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 77.6554
nHD 10 BPOL 38.1786
Medicinal Chemistry Properties
QED 0.136
Synth 4.804
Natural Product Likeliness 1.735
NR-PPAR-gamma 0.133
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.955
HIA 0.997
CACO-2 -6.447
Distribution
MDCK 0.0000136
BBB 0.202
PPB 0.764114
VDSS 0.423
Metabolism
FU 0.194491
CYP1A2-inh 0.068
CYP1A2-sub 0.009
CYP2c19-inh 0.007
CYP2c19-sub 0.081
CYP2c9-inh 0
CYP2c9-sub 0.081
CYP2d6-inh 0.003
CYP2d6-sub 0.127
CYP3a4-inh 0.004
CYP3a4-sub 0.002
Excretion
CL 1.023
T12 0.771
Toxicity
hERG 0.234
Ames 0.33
ROA 0.008
SkinSen 0.824
Carcinogencity 0.027
EI 0.026
Respiratory 0.011
NR-Aromatase 0.243
Antiviral Prediction
Antiviral Yes
Prediction 0.879243
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