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

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Chemoinformaics analysis of (S)-Scoulerine


Physiochemical Properties
Molecular Weight 327.38 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 21
Exact Molecular Weight 327.147 nRing 4
Solubility: LogS -1.645 nHRing 2
Solubility: LogP 2.129 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 50.0407
nHD 2 BPOL 26.2493
Medicinal Chemistry Properties
QED 0.888
Synth 2.994
Natural Product Likeliness 1.261
NR-PPAR-gamma 0.121
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.188
Pgp-sub 0.106
HIA 0.011
CACO-2 -4.991
Distribution
MDCK 0.0000189
BBB 0.965
PPB 0.941401
VDSS 0.968
Metabolism
FU 0.0781916
CYP1A2-inh 0.333
CYP1A2-sub 0.958
CYP2c19-inh 0.161
CYP2c19-sub 0.798
CYP2c9-inh 0.023
CYP2c9-sub 0.435
CYP2d6-inh 0.763
CYP2d6-sub 0.916
CYP3a4-inh 0.022
CYP3a4-sub 0.888
Excretion
CL 17.575
T12 0.854
Toxicity
hERG 0.083
Ames 0.241
ROA 0.379
SkinSen 0.882
Carcinogencity 0.152
EI 0.027
Respiratory 0.854
NR-Aromatase 0.513
Antiviral Prediction
Antiviral Yes
Prediction 0.781336
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