Chemoinformaics analysis of 1-iodo-2-methylundecane


Molecular Weight 296.236 nRot 9
Heavy Atom Molecular Weight 271.036 nRig 0
Exact Molecular Weight 296.1 nRing 0
Solubility: LogS -6.593 nHRing 0
Solubility: LogP 6.726 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 42.0598
nHD 0 BPOL 28.7602
QED 0.312
Synth 2.676
Natural Product Likeliness 0.608
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0
HIA 0.002
CACO-2 -4.499
MDCK 0.0000106
BBB 0.481
PPB 0.975663
VDSS 2.695
FU 0.0210643
CYP1A2-inh 0.841
CYP1A2-sub 0.325
CYP2c19-inh 0.553
CYP2c19-sub 0.228
CYP2c9-inh 0.335
CYP2c9-sub 0.89
CYP2d6-inh 0.172
CYP2d6-sub 0.082
CYP3a4-inh 0.182
CYP3a4-sub 0.108
CL 4.672
T12 0.117
hERG 0.086
Ames 0.096
ROA 0.076
SkinSen 0.939
Carcinogencity 0.136
EI 0.985
Respiratory 0.928
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.550533