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

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Chemoinformaics analysis of Diosbulbin F


Physiochemical Properties
Molecular Weight 376.405 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 21
Exact Molecular Weight 376.152 nRing 4
Solubility: LogS -3.089 nHRing 2
Solubility: LogP 0.649 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 55.017
nHD 1 BPOL 31.889
Medicinal Chemistry Properties
QED 0.609
Synth 4.95
Natural Product Likeliness 2.44
NR-PPAR-gamma 0.541
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.982
HIA 0.292
CACO-2 -5.313
Distribution
MDCK 0.00000393
BBB 0.153
PPB 0.762376
VDSS 1.071
Metabolism
FU 0.298162
CYP1A2-inh 0.011
CYP1A2-sub 0.359
CYP2c19-inh 0.023
CYP2c19-sub 0.812
CYP2c9-inh 0.034
CYP2c9-sub 0.506
CYP2d6-inh 0.011
CYP2d6-sub 0.283
CYP3a4-inh 0.031
CYP3a4-sub 0.228
Excretion
CL 5.815
T12 0.742
Toxicity
hERG 0.081
Ames 0.037
ROA 0.842
SkinSen 0.901
Carcinogencity 0.873
EI 0.011
Respiratory 0.931
NR-Aromatase 0.734
Antiviral Prediction
Antiviral No
Prediction 0.616527
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