Chemoinformaics analysis of Cyclopentylaldehyde-Derivative


Molecular Weight 112.172 nRot 2
Heavy Atom Molecular Weight 100.076 nRig 6
Exact Molecular Weight 112.089 nRing 1
Solubility: LogS -1.426 nHRing 0
Solubility: LogP 1.559 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 20.4935
nHD 0 BPOL 12.9065
QED 0.497
Synth 2.325
Natural Product Likeliness 1.581
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.451
MDCK 0.0000265
BBB 0.992
PPB 0.287298
VDSS 1.157
FU 0.667742
CYP1A2-inh 0.459
CYP1A2-sub 0.644
CYP2c19-inh 0.111
CYP2c19-sub 0.284
CYP2c9-inh 0.048
CYP2c9-sub 0.637
CYP2d6-inh 0.128
CYP2d6-sub 0.436
CYP3a4-inh 0.076
CYP3a4-sub 0.171
CL 7.126
T12 0.529
hERG 0.068
Ames 0.199
ROA 0.016
SkinSen 0.957
Carcinogencity 0.5
EI 0.993
Respiratory 0.964
NR-Aromatase 0.018
Antiviral No
Prediction 0.952857