Chemoinformaics analysis of 3,7-Dimethyloct-6-en-1-yn-3-ol


Molecular Weight 152.237 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 1
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -3.94 nHRing 0
Solubility: LogP 4.134 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 16 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 28.1707
nHD 1 BPOL 16.0513
QED 0.451
Synth 1.81
Natural Product Likeliness 0.436
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.339
MDCK 0.0000234
BBB 0.86
PPB 0.815117
VDSS 1
FU 0.22486
CYP1A2-inh 0.952
CYP1A2-sub 0.687
CYP2c19-inh 0.694
CYP2c19-sub 0.746
CYP2c9-inh 0.468
CYP2c9-sub 0.705
CYP2d6-inh 0.03
CYP2d6-sub 0.166
CYP3a4-inh 0.088
CYP3a4-sub 0.21
CL 7.203
T12 0.415
hERG 0.07
Ames 0.006
ROA 0.048
SkinSen 0.59
Carcinogencity 0.18
EI 0.981
Respiratory 0.382
NR-Aromatase 0.011
Antiviral No
Prediction 0.946989