Chemoinformaics analysis of 2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANE-1-CARBOXYLIC ACID


Molecular Weight 168.236 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 17
Exact Molecular Weight 168.115 nRing 1
Solubility: LogS -3.559 nHRing 0
Solubility: LogP 2.251 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 28.9727
nHD 1 BPOL 16.9193
QED 0.735
Synth 2.21
Natural Product Likeliness 0.71
NR-PPAR-gamma 0.673
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.004
HIA 0.03
CACO-2 -4.87
MDCK 0.0000313
BBB 0.445
PPB 0.919465
VDSS 0.841
FU 0.0714502
CYP1A2-inh 0.957
CYP1A2-sub 0.974
CYP2c19-inh 0.607
CYP2c19-sub 0.838
CYP2c9-inh 0.671
CYP2c9-sub 0.868
CYP2d6-inh 0.425
CYP2d6-sub 0.86
CYP3a4-inh 0.383
CYP3a4-sub 0.423
CL 2.793
T12 0.441
hERG 0.034
Ames 0.786
ROA 0.24
SkinSen 0.476
Carcinogencity 0.883
EI 0.813
Respiratory 0.731
NR-Aromatase 0.49
Antiviral No
Prediction 0.931393