Chemoinformaics analysis of 4-METHYL-1-PROPAN-2-YLBICYCLO[3.1.0]HEX-3-ENE-2-CARBALDEHYDE


Molecular Weight 164.248 nRot 2
Heavy Atom Molecular Weight 148.12 nRig 42
Exact Molecular Weight 164.12 nRing 2
Solubility: LogS -3.707 nHRing 0
Solubility: LogP 5.218 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.8407
nHD 0 BPOL 16.9193
QED 0.258
Synth 5.996
Natural Product Likeliness 1.816
NR-PPAR-gamma 0.016
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.331
HIA 0.011
CACO-2 -5.388
MDCK 0.0000248
BBB 0.16
PPB 0.748825
VDSS 0.884
FU 0.217176
CYP1A2-inh 0.038
CYP1A2-sub 0.968
CYP2c19-inh 0.054
CYP2c19-sub 0.973
CYP2c9-inh 0.029
CYP2c9-sub 0.647
CYP2d6-inh 0.006
CYP2d6-sub 0.952
CYP3a4-inh 0.06
CYP3a4-sub 0.961
CL 8.338
T12 0.289
hERG 0.98
Ames 0.079
ROA 0.419
SkinSen 0.923
Carcinogencity 0.028
EI 0.004
Respiratory 0.519
NR-Aromatase 0.35
Antiviral No
Prediction 0.797275