Chemoinformaics analysis of Bicyclo[10.1.0]tridec-1-ene


Molecular Weight 178.319 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 14
Exact Molecular Weight 178.172 nRing 2
Solubility: LogS -6.208 nHRing 0
Solubility: LogP 6.233 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 36.3794
nHD 0 BPOL 22.0706
QED 0.48
Synth 3.268
Natural Product Likeliness 0.786
NR-PPAR-gamma 0.32
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.004
CACO-2 -4.639
MDCK 0.0000174
BBB 0.582
PPB 0.970277
VDSS 3.29
FU 0.0153638
CYP1A2-inh 0.767
CYP1A2-sub 0.351
CYP2c19-inh 0.564
CYP2c19-sub 0.093
CYP2c9-inh 0.38
CYP2c9-sub 0.911
CYP2d6-inh 0.233
CYP2d6-sub 0.415
CYP3a4-inh 0.365
CYP3a4-sub 0.131
CL 5.029
T12 0.117
hERG 0.01
Ames 0.019
ROA 0.03
SkinSen 0.778
Carcinogencity 0.539
EI 0.985
Respiratory 0.911
NR-Aromatase 0.156
Antiviral Yes
Prediction 0.688218