Chemoinformaics analysis of DICYCLOHEXYLMALONONITRILE


Molecular Weight 230.355 nRot 2
Heavy Atom Molecular Weight 208.179 nRig 14
Exact Molecular Weight 230.178 nRing 2
Solubility: LogS -5.653 nHRing 0
Solubility: LogP 4.245 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 41.9194
nHD 0 BPOL 23.2106
QED 0.714
Synth 3.019
Natural Product Likeliness -0.196
NR-PPAR-gamma 0.432
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.966
Pgp-sub 0
HIA 0.003
CACO-2 -4.716
MDCK 0.0000305
BBB 0.109
PPB 0.90773
VDSS 1.444
FU 0.0409103
CYP1A2-inh 0.242
CYP1A2-sub 0.422
CYP2c19-inh 0.758
CYP2c19-sub 0.094
CYP2c9-inh 0.495
CYP2c9-sub 0.959
CYP2d6-inh 0.124
CYP2d6-sub 0.055
CYP3a4-inh 0.203
CYP3a4-sub 0.124
CL 2.936
T12 0.123
hERG 0.004
Ames 0.012
ROA 0.993
SkinSen 0.448
Carcinogencity 0.658
EI 0.979
Respiratory 0.996
NR-Aromatase 0.492
Antiviral Yes
Prediction 0.889865