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

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Chemoinformaics analysis of (-)-Strobopinin


Physiochemical Properties
Molecular Weight 270.284 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -3.649 nHRing 1
Solubility: LogP 3.361 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 39.2631
nHD 2 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.835
Synth 2.805
Natural Product Likeliness 1.74
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0
HIA 0.006
CACO-2 -4.804
Distribution
MDCK 0.0000144
BBB 0.138
PPB 0.972897
VDSS 0.392
Metabolism
FU 0.0131526
CYP1A2-inh 0.835
CYP1A2-sub 0.696
CYP2c19-inh 0.863
CYP2c19-sub 0.214
CYP2c9-inh 0.878
CYP2c9-sub 0.914
CYP2d6-inh 0.804
CYP2d6-sub 0.523
CYP3a4-inh 0.555
CYP3a4-sub 0.225
Excretion
CL 11.682
T12 0.382
Toxicity
hERG 0.024
Ames 0.152
ROA 0.818
SkinSen 0.867
Carcinogencity 0.46
EI 0.931
Respiratory 0.663
NR-Aromatase 0.131
Antiviral Prediction
Antiviral Yes
Prediction 0.697847
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