Chemoinformaics analysis of 1-(2-Methylenecyclopropyl)cyclopentanol


Molecular Weight 138.21 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 9
Exact Molecular Weight 138.104 nRing 2
Solubility: LogS -1.557 nHRing 0
Solubility: LogP 1.728 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 25.1671
nHD 1 BPOL 14.0449
QED 0.548
Synth 3.458
Natural Product Likeliness 2.182
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0
HIA 0.003
CACO-2 -4.372
MDCK 0.0000212
BBB 0.991
PPB 0.41556
VDSS 1.079
FU 0.61834
CYP1A2-inh 0.08
CYP1A2-sub 0.566
CYP2c19-inh 0.054
CYP2c19-sub 0.817
CYP2c9-inh 0.032
CYP2c9-sub 0.578
CYP2d6-inh 0.018
CYP2d6-sub 0.715
CYP3a4-inh 0.016
CYP3a4-sub 0.184
CL 9.73
T12 0.16
hERG 0.013
Ames 0.071
ROA 0.275
SkinSen 0.069
Carcinogencity 0.846
EI 0.918
Respiratory 0.91
NR-Aromatase 0.032
Antiviral No
Prediction 0.93894