Chemoinformaics analysis of 2,3,3-Trimethyloctane


Molecular Weight 156.313 nRot 5
Heavy Atom Molecular Weight 132.121 nRig 7
Exact Molecular Weight 156.188 nRing 0
Solubility: LogS -2.247 nHRing 0
Solubility: LogP 2.821 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 0 No. of Arom Bond 0
nHA 0 APOL 34.373
nHD 0 BPOL 24.077
QED 0.678
Synth 1.469
Natural Product Likeliness -0.224
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -4.329
MDCK 0.0000334
BBB 0.572
PPB 0.914476
VDSS 1.194
FU 0.0724261
CYP1A2-inh 0.972
CYP1A2-sub 0.568
CYP2c19-inh 0.752
CYP2c19-sub 0.2
CYP2c9-inh 0.415
CYP2c9-sub 0.724
CYP2d6-inh 0.528
CYP2d6-sub 0.383
CYP3a4-inh 0.089
CYP3a4-sub 0.193
CL 13.334
T12 0.786
hERG 0.022
Ames 0.047
ROA 0.023
SkinSen 0.293
Carcinogencity 0.175
EI 0.99
Respiratory 0.115
NR-Aromatase 0.024
Antiviral No
Prediction 0.726663