Chemoinformaics analysis of 1,54-Dibromotetrapentacontane


Molecular Weight 917.266 nRot 53
Heavy Atom Molecular Weight 808.402 nRig 2
Exact Molecular Weight 914.682 nRing 0
Solubility: LogS 0.24 nHRing 0
Solubility: LogP -0.735 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 164 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 108 No. of Saturated Hetero Cycles 0
No. of Carbon atom 54 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 168.294
nHD 0 BPOL 111.106
QED 0.38
Synth 1.687
Natural Product Likeliness 0.422
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.21
CACO-2 -5.896
MDCK 0.00168336
BBB 0.179
PPB 0.153026
VDSS 0.292
FU 0.674685
CYP1A2-inh 0.021
CYP1A2-sub 0.05
CYP2c19-inh 0.028
CYP2c19-sub 0.04
CYP2c9-inh 0.026
CYP2c9-sub 0.209
CYP2d6-inh 0.018
CYP2d6-sub 0.12
CYP3a4-inh 0.015
CYP3a4-sub 0.013
CL 1.754
T12 0.893
hERG 0.024
Ames 0.026
ROA 0.038
SkinSen 0.504
Carcinogencity 0.014
EI 0.994
Respiratory 0.068
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.609924