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

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Chemoinformaics analysis of Rescinnamidine


Physiochemical Properties
Molecular Weight 636.742 nRot 10
Heavy Atom Molecular Weight 592.39 nRig 33
Exact Molecular Weight 636.305 nRing 6
Solubility: LogS -4.444 nHRing 3
Solubility: LogP 4.232 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 90 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 10 APOL 97.2069
nHD 1 BPOL 60.3091
Medicinal Chemistry Properties
QED 0.319
Synth 4.413
Natural Product Likeliness 0.949
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.954
HIA 0.004
CACO-2 -5.273
Distribution
MDCK 0.0000417
BBB 0.945
PPB 0.752471
VDSS 1.116
Metabolism
FU 0.139452
CYP1A2-inh 0.043
CYP1A2-sub 0.946
CYP2c19-inh 0.169
CYP2c19-sub 0.922
CYP2c9-inh 0.155
CYP2c9-sub 0.609
CYP2d6-inh 0.46
CYP2d6-sub 0.91
CYP3a4-inh 0.938
CYP3a4-sub 0.925
Excretion
CL 6.885
T12 0.612
Toxicity
hERG 0.924
Ames 0.054
ROA 0.421
SkinSen 0.384
Carcinogencity 0.027
EI 0.01
Respiratory 0.966
NR-Aromatase 0.582
Antiviral Prediction
Antiviral Yes
Prediction 0.943162
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