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

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Chemoinformaics analysis of Diosbulbin H


Physiochemical Properties
Molecular Weight 418.486 nRot 5
Heavy Atom Molecular Weight 388.246 nRig 21
Exact Molecular Weight 418.199 nRing 4
Solubility: LogS -3.653 nHRing 2
Solubility: LogP 2.145 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 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 64.0278
nHD 1 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.419
Synth 4.872
Natural Product Likeliness 2.128
NR-PPAR-gamma 0.809
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.94
HIA 0.389
CACO-2 -5.288
Distribution
MDCK 0.00000936
BBB 0.119
PPB 0.916391
VDSS 1.19
Metabolism
FU 0.126834
CYP1A2-inh 0.013
CYP1A2-sub 0.52
CYP2c19-inh 0.069
CYP2c19-sub 0.841
CYP2c9-inh 0.135
CYP2c9-sub 0.793
CYP2d6-inh 0.026
CYP2d6-sub 0.214
CYP3a4-inh 0.104
CYP3a4-sub 0.192
Excretion
CL 7.257
T12 0.772
Toxicity
hERG 0.192
Ames 0.033
ROA 0.942
SkinSen 0.9
Carcinogencity 0.786
EI 0.01
Respiratory 0.942
NR-Aromatase 0.86
Antiviral Prediction
Antiviral Yes
Prediction 0.712349
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