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Chemoinformaics analysis of cis-Myrtanol


Physiochemical Properties
Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 16
Exact Molecular Weight 154.136 nRing 3
Solubility: LogS -2.134 nHRing 0
Solubility: LogP 1.521 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 29 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 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 1 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.504
Synth 6.365
Natural Product Likeliness 2.971
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.132
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.733
Distribution
MDCK 0.0000197
BBB 0.315
PPB 0.671319
VDSS 0.598
Metabolism
FU 0.345823
CYP1A2-inh 0.01
CYP1A2-sub 0.245
CYP2c19-inh 0.014
CYP2c19-sub 0.733
CYP2c9-inh 0.019
CYP2c9-sub 0.058
CYP2d6-inh 0.005
CYP2d6-sub 0.091
CYP3a4-inh 0.823
CYP3a4-sub 0.157
Excretion
CL 4.392
T12 0.667
Toxicity
hERG 0.01
Ames 0.039
ROA 0.074
SkinSen 0.034
Carcinogencity 0.689
EI 0.061
Respiratory 0.195
NR-Aromatase 0.844
Antiviral Prediction
Antiviral No
Prediction 0.942817
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