Chemoinformaics analysis of 32-Methyltetratriacontan-8-ol


Molecular Weight 508.96 nRot 31
Heavy Atom Molecular Weight 436.384 nRig 0
Exact Molecular Weight 508.558 nRing 0
Solubility: LogS -7.831 nHRing 0
Solubility: LogP 14.03 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 107.261
nHD 1 BPOL 72.2309
QED 0.092
Synth 2.751
Natural Product Likeliness 0.524
NR-PPAR-gamma 0.074
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -5.347
MDCK 0.00000269
BBB 0.001
PPB 1.01703
VDSS 3.766
FU 0.00593176
CYP1A2-inh 0.027
CYP1A2-sub 0.118
CYP2c19-inh 0.081
CYP2c19-sub 0.05
CYP2c9-inh 0.013
CYP2c9-sub 0.97
CYP2d6-inh 0.02
CYP2d6-sub 0.008
CYP3a4-inh 0.117
CYP3a4-sub 0.009
CL 4.925
T12 0.005
hERG 0.515
Ames 0.004
ROA 0.002
SkinSen 0.984
Carcinogencity 0.009
EI 0.915
Respiratory 0.115
NR-Aromatase 0.068
Antiviral No
Prediction 0.593018