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

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Chemoinformaics analysis of Promoline


Physiochemical Properties
Molecular Weight 594.708 nRot 2
Heavy Atom Molecular Weight 556.404 nRig 42
Exact Molecular Weight 594.273 nRing 8
Solubility: LogS -4.192 nHRing 4
Solubility: LogP 5.69 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 92.4701
nHD 2 BPOL 48.4859
Medicinal Chemistry Properties
QED 0.27
Synth 5.759
Natural Product Likeliness 1.952
NR-PPAR-gamma 0.045
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.43
HIA 0.006
CACO-2 -5.653
Distribution
MDCK 0.0000226
BBB 0.186
PPB 0.851197
VDSS 1.009
Metabolism
FU 0.154667
CYP1A2-inh 0.081
CYP1A2-sub 0.967
CYP2c19-inh 0.074
CYP2c19-sub 0.942
CYP2c9-inh 0.059
CYP2c9-sub 0.51
CYP2d6-inh 0.015
CYP2d6-sub 0.949
CYP3a4-inh 0.062
CYP3a4-sub 0.947
Excretion
CL 11.052
T12 0.572
Toxicity
hERG 0.949
Ames 0.173
ROA 0.387
SkinSen 0.925
Carcinogencity 0.052
EI 0.005
Respiratory 0.308
NR-Aromatase 0.372
Antiviral Prediction
Antiviral Yes
Prediction 0.753442
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