Chemoinformaics analysis of 3,3-Dimethylpentane


Molecular Weight 100.205 nRot 2
Heavy Atom Molecular Weight 84.077 nRig 1
Exact Molecular Weight 100.125 nRing 0
Solubility: LogS -3.218 nHRing 0
Solubility: LogP 4.126 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 0 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 7 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 22.3587
nHD 0 BPOL 16.0513
QED 0.438
Synth 2.123
Natural Product Likeliness 1.833
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.192
HIA 0.004
CACO-2 -4.294
MDCK 0.0000239
BBB 0.845
PPB 0.949803
VDSS 1.498
FU 0.0564964
CYP1A2-inh 0.924
CYP1A2-sub 0.249
CYP2c19-inh 0.241
CYP2c19-sub 0.067
CYP2c9-inh 0.267
CYP2c9-sub 0.913
CYP2d6-inh 0.016
CYP2d6-sub 0.19
CYP3a4-inh 0.083
CYP3a4-sub 0.086
CL 8.134
T12 0.639
hERG 0.046
Ames 0.011
ROA 0.035
SkinSen 0.955
Carcinogencity 0.135
EI 0.98
Respiratory 0.273
NR-Aromatase 0.042
Antiviral No
Prediction 0.954439