Chemoinformaics analysis of 2-METHYL-5-PROP-1-EN-2-YLCYCLOPENTANE-1-CARBALDEHYDE


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.286 nHRing 0
Solubility: LogP 2.335 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.1707
nHD 0 BPOL 16.9193
QED 0.438
Synth 4.059
Natural Product Likeliness 2.511
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.011
CACO-2 -4.37
MDCK 0.0000216
BBB 0.909
PPB 0.492283
VDSS 3.024
FU 0.497265
CYP1A2-inh 0.148
CYP1A2-sub 0.608
CYP2c19-inh 0.025
CYP2c19-sub 0.79
CYP2c9-inh 0.012
CYP2c9-sub 0.217
CYP2d6-inh 0.01
CYP2d6-sub 0.704
CYP3a4-inh 0.148
CYP3a4-sub 0.393
CL 12.052
T12 0.499
hERG 0.021
Ames 0.064
ROA 0.039
SkinSen 0.924
Carcinogencity 0.433
EI 0.798
Respiratory 0.668
NR-Aromatase 0.008
Antiviral No
Prediction 0.923663