Chemoinformaics analysis of 4-Methylpentadecane


Molecular Weight 226.448 nRot 12
Heavy Atom Molecular Weight 192.176 nRig 0
Exact Molecular Weight 226.266 nRing 0
Solubility: LogS -7.057 nHRing 0
Solubility: LogP 8.1 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 49.391
nHD 0 BPOL 34.109
QED 0.34
Synth 2.249
Natural Product Likeliness 0.716
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.002
CACO-2 -4.624
MDCK 0.00000851
BBB 0.194
PPB 0.984012
VDSS 3.514
FU 0.0187655
CYP1A2-inh 0.446
CYP1A2-sub 0.198
CYP2c19-inh 0.409
CYP2c19-sub 0.196
CYP2c9-inh 0.177
CYP2c9-sub 0.935
CYP2d6-inh 0.241
CYP2d6-sub 0.056
CYP3a4-inh 0.205
CYP3a4-sub 0.063
CL 5.154
T12 0.065
hERG 0.16
Ames 0.006
ROA 0.026
SkinSen 0.947
Carcinogencity 0.035
EI 0.945
Respiratory 0.419
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.68913