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

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Chemoinformaics analysis of delphatine


Physiochemical Properties
Molecular Weight 481.63 nRot 7
Heavy Atom Molecular Weight 438.286 nRig 24
Exact Molecular Weight 481.304 nRing 6
Solubility: LogS -1.998 nHRing 1
Solubility: LogP 1.115 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 78.8061
nHD 2 BPOL 53.5279
Medicinal Chemistry Properties
QED 0.555
Synth 7.104
Natural Product Likeliness 3.706
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.977
Pgp-sub 0.081
HIA 0.417
CACO-2 -5.189
Distribution
MDCK 0.000039
BBB 0.319
PPB 0.19533
VDSS 1.636
Metabolism
FU 0.58948
CYP1A2-inh 0.001
CYP1A2-sub 0.522
CYP2c19-inh 0.001
CYP2c19-sub 0.8
CYP2c9-inh 0
CYP2c9-sub 0.008
CYP2d6-inh 0.001
CYP2d6-sub 0.397
CYP3a4-inh 0.023
CYP3a4-sub 0.604
Excretion
CL 7.429
T12 0.012
Toxicity
hERG 0.034
Ames 0.069
ROA 0.253
SkinSen 0.041
Carcinogencity 0.015
EI 0.004
Respiratory 0.981
NR-Aromatase 0.479
Antiviral Prediction
Antiviral Yes
Prediction 0.738768
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