Chemoinformaics analysis of (1Z)-3-ETHENYLCYCLOOCTENE


Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 9
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -5.429 nHRing 0
Solubility: LogP 4.488 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
QED 0.551
Synth 4.127
Natural Product Likeliness 1.562
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0
HIA 0.003
CACO-2 -4.348
MDCK 0.0000315
BBB 0.943
PPB 0.818856
VDSS 0.939
FU 0.121144
CYP1A2-inh 0.198
CYP1A2-sub 0.107
CYP2c19-inh 0.382
CYP2c19-sub 0.685
CYP2c9-inh 0.5
CYP2c9-sub 0.807
CYP2d6-inh 0.007
CYP2d6-sub 0.18
CYP3a4-inh 0.163
CYP3a4-sub 0.254
CL 14.871
T12 0.133
hERG 0.001
Ames 0.004
ROA 0.018
SkinSen 0.18
Carcinogencity 0.78
EI 0.948
Respiratory 0.939
NR-Aromatase 0.006
Antiviral No
Prediction 0.922281