Chemoinformaics analysis of cyclokievitone hydrate


Molecular Weight 372.373 nRot 1
Heavy Atom Molecular Weight 352.213 nRig 23
Exact Molecular Weight 372.121 nRing 4
Solubility: LogS -3.958 nHRing 2
Solubility: LogP 3.195 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 52.3499
nHD 4 BPOL 24.4041
QED 0.606
Synth 3.903
Natural Product Likeliness 2.635
NR-PPAR-gamma 0.95
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.126
HIA 0.022
CACO-2 -5.137
MDCK 0.00000976
BBB 0.024
PPB 0.988491
VDSS 0.434
FU 0.0188011
CYP1A2-inh 0.701
CYP1A2-sub 0.325
CYP2c19-inh 0.17
CYP2c19-sub 0.092
CYP2c9-inh 0.637
CYP2c9-sub 0.902
CYP2d6-inh 0.608
CYP2d6-sub 0.395
CYP3a4-inh 0.447
CYP3a4-sub 0.395
CL 9.843
T12 0.28
hERG 0.026
Ames 0.07
ROA 0.588
SkinSen 0.855
Carcinogencity 0.333
EI 0.302
Respiratory 0.119
NR-Aromatase 0.356
Antiviral Yes
Prediction 0.651607