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

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Chemoinformaics analysis of l-Stepholidine


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 -1.724 nHRing 2
Solubility: LogP 2.156 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 3.053
Natural Product Likeliness 1.433
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.075
Pgp-sub 0.146
HIA 0.006
CACO-2 -5.062
Distribution
MDCK 0.0000198
BBB 0.972
PPB 0.926221
VDSS 1.03
Metabolism
FU 0.0863533
CYP1A2-inh 0.763
CYP1A2-sub 0.957
CYP2c19-inh 0.182
CYP2c19-sub 0.726
CYP2c9-inh 0.021
CYP2c9-sub 0.601
CYP2d6-inh 0.785
CYP2d6-sub 0.911
CYP3a4-inh 0.029
CYP3a4-sub 0.878
Excretion
CL 17.463
T12 0.845
Toxicity
hERG 0.296
Ames 0.348
ROA 0.445
SkinSen 0.803
Carcinogencity 0.156
EI 0.051
Respiratory 0.87
NR-Aromatase 0.359
Antiviral Prediction
Antiviral Yes
Prediction 0.781336
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