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

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Chemoinformaics analysis of (+)-Stepharine


Physiochemical Properties
Molecular Weight 297.354 nRot 2
Heavy Atom Molecular Weight 278.202 nRig 21
Exact Molecular Weight 297.137 nRing 4
Solubility: LogS -1.373 nHRing 1
Solubility: LogP 1.549 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 46.2351
nHD 1 BPOL 23.9709
Medicinal Chemistry Properties
QED 0.909
Synth 4.041
Natural Product Likeliness 1.837
NR-PPAR-gamma 0.372
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.037
Pgp-sub 0.252
HIA 0.006
CACO-2 -4.815
Distribution
MDCK 0.00002
BBB 0.935
PPB 0.632435
VDSS 1.984
Metabolism
FU 0.20513
CYP1A2-inh 0.092
CYP1A2-sub 0.483
CYP2c19-inh 0.225
CYP2c19-sub 0.841
CYP2c9-inh 0.021
CYP2c9-sub 0.623
CYP2d6-inh 0.45
CYP2d6-sub 0.502
CYP3a4-inh 0.035
CYP3a4-sub 0.875
Excretion
CL 3.893
T12 0.744
Toxicity
hERG 0.633
Ames 0.024
ROA 0.602
SkinSen 0.853
Carcinogencity 0.895
EI 0.01
Respiratory 0.972
NR-Aromatase 0.796
Antiviral Prediction
Antiviral Yes
Prediction 0.787174
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