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

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Chemoinformaics analysis of Dehydroglaucine


Physiochemical Properties
Molecular Weight 353.418 nRot 4
Heavy Atom Molecular Weight 330.234 nRig 20
Exact Molecular Weight 353.163 nRing 4
Solubility: LogS -5.785 nHRing 1
Solubility: LogP 4.616 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 54.7142
nHD 0 BPOL 31.7278
Medicinal Chemistry Properties
QED 0.663
Synth 2.552
Natural Product Likeliness 0.797
NR-PPAR-gamma 0.531
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.978
Pgp-sub 0.989
HIA 0.006
CACO-2 -5.006
Distribution
MDCK 0.0000353
BBB 0.285
PPB 0.731671
VDSS 0.955
Metabolism
FU 0.133735
CYP1A2-inh 0.763
CYP1A2-sub 0.981
CYP2c19-inh 0.579
CYP2c19-sub 0.933
CYP2c9-inh 0.128
CYP2c9-sub 0.911
CYP2d6-inh 0.243
CYP2d6-sub 0.938
CYP3a4-inh 0.396
CYP3a4-sub 0.721
Excretion
CL 8.618
T12 0.422
Toxicity
hERG 0.072
Ames 0.476
ROA 0.291
SkinSen 0.94
Carcinogencity 0.047
EI 0.172
Respiratory 0.916
NR-Aromatase 0.838
Antiviral Prediction
Antiviral Yes
Prediction 0.52122
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