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

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Chemoinformaics analysis of Delajacirine


Physiochemical Properties
Molecular Weight 656.817 nRot 10
Heavy Atom Molecular Weight 604.401 nRig 32
Exact Molecular Weight 656.367 nRing 7
Solubility: LogS -4.577 nHRing 1
Solubility: LogP 3.328 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 10 APOL 104.211
nHD 3 BPOL 64.8628
Medicinal Chemistry Properties
QED 0.323
Synth 7.039
Natural Product Likeliness 2.333
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.987
Pgp-sub 0.999
HIA 0.094
CACO-2 -5.421
Distribution
MDCK 0.0000618
BBB 0.1
PPB 0.562256
VDSS 1.376
Metabolism
FU 0.138373
CYP1A2-inh 0.006
CYP1A2-sub 0.974
CYP2c19-inh 0.005
CYP2c19-sub 0.696
CYP2c9-inh 0.012
CYP2c9-sub 0.005
CYP2d6-inh 0.017
CYP2d6-sub 0.233
CYP3a4-inh 0.429
CYP3a4-sub 0.791
Excretion
CL 7.807
T12 0.225
Toxicity
hERG 0.529
Ames 0.068
ROA 0.217
SkinSen 0.286
Carcinogencity 0.037
EI 0.008
Respiratory 0.983
NR-Aromatase 0.835
Antiviral Prediction
Antiviral Yes
Prediction 0.849304
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