Chemoinformaics analysis of 3-methyl-6- hydroxy-heneicos-3-enyl Acetate


Molecular Weight 382.629 nRot 19
Heavy Atom Molecular Weight 336.261 nRig 2
Exact Molecular Weight 382.345 nRing 0
Solubility: LogS -6.303 nHRing 0
Solubility: LogP 8.425 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 73.1585
nHD 1 BPOL 48.7515
QED 0.147
Synth 2.898
Natural Product Likeliness 1.142
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.676
HIA 0.005
CACO-2 -4.777
MDCK 0.0000208
BBB 0.075
PPB 0.98292
VDSS 1.633
FU 0.0237424
CYP1A2-inh 0.259
CYP1A2-sub 0.16
CYP2c19-inh 0.304
CYP2c19-sub 0.056
CYP2c9-inh 0.156
CYP2c9-sub 0.899
CYP2d6-inh 0.049
CYP2d6-sub 0.027
CYP3a4-inh 0.321
CYP3a4-sub 0.054
CL 4.793
T12 0.128
hERG 0.082
Ames 0.004
ROA 0.003
SkinSen 0.968
Carcinogencity 0.062
EI 0.962
Respiratory 0.214
NR-Aromatase 0.285
Antiviral Yes
Prediction 0.635467