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

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Chemoinformaics analysis of Damascenine


Physiochemical Properties
Molecular Weight 195.218 nRot 3
Heavy Atom Molecular Weight 182.114 nRig 7
Exact Molecular Weight 195.09 nRing 1
Solubility: LogS -2.507 nHRing 0
Solubility: LogP 2.1 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 28.8743
nHD 1 BPOL 17.9517
Medicinal Chemistry Properties
QED 0.743
Synth 1.959
Natural Product Likeliness -0.251
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.136
HIA 0.007
CACO-2 -4.543
Distribution
MDCK 0.0000311
BBB 0.937
PPB 0.728278
VDSS 1.013
Metabolism
FU 0.293072
CYP1A2-inh 0.958
CYP1A2-sub 0.937
CYP2c19-inh 0.568
CYP2c19-sub 0.849
CYP2c9-inh 0.246
CYP2c9-sub 0.782
CYP2d6-inh 0.031
CYP2d6-sub 0.868
CYP3a4-inh 0.473
CYP3a4-sub 0.212
Excretion
CL 9.702
T12 0.879
Toxicity
hERG 0.075
Ames 0.119
ROA 0.554
SkinSen 0.133
Carcinogencity 0.082
EI 0.74
Respiratory 0.684
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.861008
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