Chemoinformaics analysis of 3-Methyldec-4-en-1-ol


Molecular Weight 170.296 nRot 7
Heavy Atom Molecular Weight 148.12 nRig 1
Exact Molecular Weight 170.167 nRing 0
Solubility: LogS -4.128 nHRing 0
Solubility: LogP 3.527 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 33.8414
nHD 1 BPOL 22.0706
QED 0.459
Synth 2.935
Natural Product Likeliness 2.385
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.022
CACO-2 -4.309
MDCK 0.0000345
BBB 0.974
PPB 0.967899
VDSS 2.941
FU 0.0312503
CYP1A2-inh 0.687
CYP1A2-sub 0.815
CYP2c19-inh 0.156
CYP2c19-sub 0.374
CYP2c9-inh 0.122
CYP2c9-sub 0.909
CYP2d6-inh 0.019
CYP2d6-sub 0.523
CYP3a4-inh 0.089
CYP3a4-sub 0.175
CL 5.399
T12 0.679
hERG 0.013
Ames 0.005
ROA 0.056
SkinSen 0.538
Carcinogencity 0.043
EI 0.987
Respiratory 0.048
NR-Aromatase 0.009
Antiviral No
Prediction 0.745363