Chemoinformaics analysis of 3-METHYLCYCLOPENTADECANONE


Molecular Weight 238.415 nRot 0
Heavy Atom Molecular Weight 208.175 nRig 16
Exact Molecular Weight 238.23 nRing 1
Solubility: LogS -5.281 nHRing 0
Solubility: LogP 5.663 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 47.5258
nHD 0 BPOL 30.9642
QED 0.561
Synth 2.783
Natural Product Likeliness 0.504
NR-PPAR-gamma 0.936
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.054
Pgp-sub 0
HIA 0.004
CACO-2 -4.752
MDCK 0.0000118
BBB 0.934
PPB 0.966654
VDSS 1.328
FU 0.0170336
CYP1A2-inh 0.388
CYP1A2-sub 0.21
CYP2c19-inh 0.394
CYP2c19-sub 0.063
CYP2c9-inh 0.252
CYP2c9-sub 0.95
CYP2d6-inh 0.027
CYP2d6-sub 0.138
CYP3a4-inh 0.179
CYP3a4-sub 0.061
CL 5.621
T12 0.312
hERG 0.08
Ames 0.014
ROA 0.02
SkinSen 0.935
Carcinogencity 0.072
EI 0.968
Respiratory 0.88
NR-Aromatase 0.04
Antiviral Yes
Prediction 0.730466