Chemoinformaics analysis of 5-methyl-5-propylnonane


Molecular Weight 184.367 nRot 8
Heavy Atom Molecular Weight 156.143 nRig 0
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -6.312 nHRing 0
Solubility: LogP 6.505 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 40.3802
nHD 0 BPOL 28.0898
QED 0.488
Synth 2.38
Natural Product Likeliness 0.263
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.034
Pgp-sub 0
HIA 0.004
CACO-2 -4.429
MDCK 0.00000993
BBB 0.331
PPB 0.975917
VDSS 2.436
FU 0.028239
CYP1A2-inh 0.371
CYP1A2-sub 0.85
CYP2c19-inh 0.499
CYP2c19-sub 0.938
CYP2c9-inh 0.231
CYP2c9-sub 0.941
CYP2d6-inh 0.245
CYP2d6-sub 0.392
CYP3a4-inh 0.28
CYP3a4-sub 0.122
CL 4.414
T12 0.125
hERG 0.101
Ames 0.003
ROA 0.055
SkinSen 0.42
Carcinogencity 0.049
EI 0.923
Respiratory 0.371
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.588317