Chemoinformaics analysis of 29-methyltriacontan-1-ol


Molecular Weight 452.852 nRot 28
Heavy Atom Molecular Weight 388.34 nRig 0
Exact Molecular Weight 452.496 nRing 0
Solubility: LogS -7.665 nHRing 0
Solubility: LogP 12.864 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 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 95.2467
nHD 1 BPOL 64.2052
QED 0.117
Synth 1.703
Natural Product Likeliness 0.327
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.374
MDCK 0.00000279
BBB 0.002
PPB 0.99545
VDSS 4.705
FU 0.00825587
CYP1A2-inh 0.028
CYP1A2-sub 0.121
CYP2c19-inh 0.096
CYP2c19-sub 0.045
CYP2c9-inh 0.019
CYP2c9-sub 0.985
CYP2d6-inh 0.018
CYP2d6-sub 0.005
CYP3a4-inh 0.11
CYP3a4-sub 0.011
CL 4.847
T12 0.008
hERG 0.511
Ames 0.006
ROA 0.005
SkinSen 0.981
Carcinogencity 0.014
EI 0.914
Respiratory 0.201
NR-Aromatase 0.095
Antiviral No
Prediction 0.715