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

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Chemoinformaics analysis of Delajadine


Physiochemical Properties
Molecular Weight 698.854 nRot 11
Heavy Atom Molecular Weight 644.422 nRig 33
Exact Molecular Weight 698.378 nRing 7
Solubility: LogS -4.425 nHRing 1
Solubility: LogP 3.585 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 104 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 50 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 109.687
nHD 3 BPOL 67.7372
Medicinal Chemistry Properties
QED 0.293
Synth 7.148
Natural Product Likeliness 2.411
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.988
Pgp-sub 0.999
HIA 0.669
CACO-2 -5.411
Distribution
MDCK 0.0000781
BBB 0.098
PPB 0.559818
VDSS 1.288
Metabolism
FU 0.166217
CYP1A2-inh 0.01
CYP1A2-sub 0.796
CYP2c19-inh 0.007
CYP2c19-sub 0.486
CYP2c9-inh 0.016
CYP2c9-sub 0.009
CYP2d6-inh 0.088
CYP2d6-sub 0.154
CYP3a4-inh 0.628
CYP3a4-sub 0.693
Excretion
CL 6.209
T12 0.226
Toxicity
hERG 0.632
Ames 0.046
ROA 0.249
SkinSen 0.142
Carcinogencity 0.03
EI 0.008
Respiratory 0.98
NR-Aromatase 0.78
Antiviral Prediction
Antiviral Yes
Prediction 0.914226
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