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

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Chemoinformaics analysis of Selina-6-en-4-ol


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 22
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -3.508 nHRing 0
Solubility: LogP 3.848 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.6
Synth 3.969
Natural Product Likeliness 2.544
NR-PPAR-gamma 0.761
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.042
Pgp-sub 0.012
HIA 0.005
CACO-2 -5.173
Distribution
MDCK 0.00000646
BBB 0.017
PPB 0.965682
VDSS 0.796
Metabolism
FU 0.0424638
CYP1A2-inh 0.663
CYP1A2-sub 0.168
CYP2c19-inh 0.511
CYP2c19-sub 0.098
CYP2c9-inh 0.65
CYP2c9-sub 0.817
CYP2d6-inh 0.892
CYP2d6-sub 0.278
CYP3a4-inh 0.468
CYP3a4-sub 0.158
Excretion
CL 2.587
T12 0.159
Toxicity
hERG 0.01
Ames 0.756
ROA 0.29
SkinSen 0.694
Carcinogencity 0.935
EI 0.405
Respiratory 0.153
NR-Aromatase 0.646
Antiviral Prediction
Antiviral Yes
Prediction 0.91478
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