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

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Chemoinformaics analysis of Solacaproine


Physiochemical Properties
Molecular Weight 313.53 nRot 14
Heavy Atom Molecular Weight 274.218 nRig 1
Exact Molecular Weight 313.309 nRing 0
Solubility: LogS -0.893 nHRing 0
Solubility: LogP 2.613 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 60.1669
nHD 0 BPOL 45.1231
Medicinal Chemistry Properties
QED 0.461
Synth 2.196
Natural Product Likeliness -0.536
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.859
Pgp-sub 0.016
HIA 0.029
CACO-2 -5.164
Distribution
MDCK 0.00000594
BBB 0.897
PPB 0.424664
VDSS 1.766
Metabolism
FU 0.671964
CYP1A2-inh 0.01
CYP1A2-sub 0.642
CYP2c19-inh 0.011
CYP2c19-sub 0.985
CYP2c9-inh 0
CYP2c9-sub 0.045
CYP2d6-inh 0.068
CYP2d6-sub 0.919
CYP3a4-inh 0.003
CYP3a4-sub 0.418
Excretion
CL 6.656
T12 0.198
Toxicity
hERG 0.098
Ames 0.003
ROA 0.267
SkinSen 0.946
Carcinogencity 0.128
EI 0.15
Respiratory 0.976
NR-Aromatase 0.035
Antiviral Prediction
Antiviral Yes
Prediction 0.591639
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