Chemoinformaics analysis of DICYCLOHEXYLPHOSPHINE


Molecular Weight 198.29 nRot 2
Heavy Atom Molecular Weight 175.106 nRig 12
Exact Molecular Weight 198.154 nRing 2
Solubility: LogS -4.185 nHRing 0
Solubility: LogP 4.013 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 39.0062
nHD 0 BPOL 28.9538
QED 0.579
Synth 2.871
Natural Product Likeliness 0.095
NR-PPAR-gamma 0.081
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.999
HIA 0.007
CACO-2 -4.582
MDCK 0.0000208
BBB 0.325
PPB 0.963477
VDSS 2.099
FU 0.0155057
CYP1A2-inh 0.646
CYP1A2-sub 0.331
CYP2c19-inh 0.525
CYP2c19-sub 0.084
CYP2c9-inh 0.361
CYP2c9-sub 0.954
CYP2d6-inh 0.168
CYP2d6-sub 0.473
CYP3a4-inh 0.233
CYP3a4-sub 0.095
CL 3.855
T12 0.117
hERG 0.037
Ames 0.083
ROA 0.057
SkinSen 0.927
Carcinogencity 0.296
EI 0.991
Respiratory 0.644
NR-Aromatase 0.064
Antiviral Yes
Prediction 0.618048