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

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Chemoinformaics analysis of Diosbulbin D


Physiochemical Properties
Molecular Weight 344.363 nRot 1
Heavy Atom Molecular Weight 324.203 nRig 25
Exact Molecular Weight 344.126 nRing 5
Solubility: LogS -3.643 nHRing 3
Solubility: LogP 1.876 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 6 No. of Arom Bond 5
nHA 6 APOL 49.8779
nHD 0 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.826
Synth 5.851
Natural Product Likeliness 2.094
NR-PPAR-gamma 0.753
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.125
HIA 0.021
CACO-2 -4.895
Distribution
MDCK 0.00000755
BBB 0.135
PPB 0.951336
VDSS 3.638
Metabolism
FU 0.0470462
CYP1A2-inh 0.027
CYP1A2-sub 0.682
CYP2c19-inh 0.037
CYP2c19-sub 0.846
CYP2c9-inh 0.405
CYP2c9-sub 0.525
CYP2d6-inh 0.007
CYP2d6-sub 0.424
CYP3a4-inh 0.035
CYP3a4-sub 0.528
Excretion
CL 18.149
T12 0.437
Toxicity
hERG 0.014
Ames 0.012
ROA 0.995
SkinSen 0.116
Carcinogencity 0.865
EI 0.008
Respiratory 0.862
NR-Aromatase 0.204
Antiviral Prediction
Antiviral Yes
Prediction 0.554337
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