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

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Chemoinformaics analysis of Yangambin


Physiochemical Properties
Molecular Weight 446.496 nRot 8
Heavy Atom Molecular Weight 416.256 nRig 21
Exact Molecular Weight 446.194 nRing 4
Solubility: LogS -4.133 nHRing 2
Solubility: LogP 2.383 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 66.4998
nHD 0 BPOL 43.9842
Medicinal Chemistry Properties
QED 0.606
Synth 3.578
Natural Product Likeliness 0.674
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.012
HIA 0.004
CACO-2 -4.861
Distribution
MDCK 0.0000424
BBB 0.102
PPB 0.567359
VDSS 0.632
Metabolism
FU 0.212786
CYP1A2-inh 0.011
CYP1A2-sub 0.977
CYP2c19-inh 0.056
CYP2c19-sub 0.949
CYP2c9-inh 0.06
CYP2c9-sub 0.711
CYP2d6-inh 0.014
CYP2d6-sub 0.904
CYP3a4-inh 0.57
CYP3a4-sub 0.92
Excretion
CL 5.352
T12 0.25
Toxicity
hERG 0.287
Ames 0.112
ROA 0.115
SkinSen 0.752
Carcinogencity 0.037
EI 0.019
Respiratory 0.052
NR-Aromatase 0.637
Antiviral Prediction
Antiviral Yes
Prediction 0.893449
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