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

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Chemoinformaics analysis of Dehydrocrenatidine


Physiochemical Properties
Molecular Weight 254.289 nRot 3
Heavy Atom Molecular Weight 240.177 nRig 16
Exact Molecular Weight 254.106 nRing 3
Solubility: LogS -3.293 nHRing 2
Solubility: LogP 2.905 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 3 APOL 38.1891
nHD 1 BPOL 19.2269
Medicinal Chemistry Properties
QED 0.779
Synth 2.748
Natural Product Likeliness 0.961
NR-PPAR-gamma 0.947
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.067
Pgp-sub 0.011
HIA 0.012
CACO-2 -4.931
Distribution
MDCK 0.0000153
BBB 0.728
PPB 0.885232
VDSS 1.06
Metabolism
FU 0.104541
CYP1A2-inh 0.993
CYP1A2-sub 0.964
CYP2c19-inh 0.732
CYP2c19-sub 0.772
CYP2c9-inh 0.845
CYP2c9-sub 0.921
CYP2d6-inh 0.814
CYP2d6-sub 0.902
CYP3a4-inh 0.678
CYP3a4-sub 0.796
Excretion
CL 7.451
T12 0.575
Toxicity
hERG 0.019
Ames 0.423
ROA 0.977
SkinSen 0.84
Carcinogencity 0.865
EI 0.938
Respiratory 0.983
NR-Aromatase 0.861
Antiviral Prediction
Antiviral Yes
Prediction 0.681825
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