Chemoinformaics analysis of 3-METHYL-2-OCTENE


Molecular Weight 126.243 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 1
Exact Molecular Weight 126.141 nRing 0
Solubility: LogS -4.351 nHRing 0
Solubility: LogP 4.82 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 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.0323
nHD 0 BPOL 18.0577
QED 0.399
Synth 2.242
Natural Product Likeliness 1.805
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.238
MDCK 0.0000184
BBB 0.824
PPB 0.969528
VDSS 4.224
FU 0.0399703
CYP1A2-inh 0.968
CYP1A2-sub 0.547
CYP2c19-inh 0.554
CYP2c19-sub 0.758
CYP2c9-inh 0.367
CYP2c9-sub 0.878
CYP2d6-inh 0.091
CYP2d6-sub 0.134
CYP3a4-inh 0.054
CYP3a4-sub 0.172
CL 9.814
T12 0.369
hERG 0.012
Ames 0.005
ROA 0.021
SkinSen 0.72
Carcinogencity 0.073
EI 0.988
Respiratory 0.136
NR-Aromatase 0.009
Antiviral No
Prediction 0.944793