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

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Chemoinformaics analysis of (Z)-DEC-4-EN-1-OL


Physiochemical Properties
Molecular Weight 156.269 nRot 7
Heavy Atom Molecular Weight 136.109 nRig 22
Exact Molecular Weight 156.151 nRing 0
Solubility: LogS -4.584 nHRing 0
Solubility: LogP 3.023 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 30.8379
nHD 1 BPOL 20.0641
Medicinal Chemistry Properties
QED 0.694
Synth 2.842
Natural Product Likeliness 0.524
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.987
Pgp-sub 0.009
HIA 0.003
CACO-2 -5.028
Distribution
MDCK 0.0000387
BBB 0.978
PPB 0.900269
VDSS 2.202
Metabolism
FU 0.0451708
CYP1A2-inh 0.912
CYP1A2-sub 0.952
CYP2c19-inh 0.114
CYP2c19-sub 0.948
CYP2c9-inh 0.025
CYP2c9-sub 0.857
CYP2d6-inh 0.762
CYP2d6-sub 0.947
CYP3a4-inh 0.873
CYP3a4-sub 0.87
Excretion
CL 11.682
T12 0.241
Toxicity
hERG 0.669
Ames 0.07
ROA 0.856
SkinSen 0.725
Carcinogencity 0.579
EI 0.011
Respiratory 0.953
NR-Aromatase 0.088
Antiviral Prediction
Antiviral No
Prediction 0.91695
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