Chemoinformaics analysis of (4Z)-1-METHYL-4-(6-METHYLHEPT-5-EN-2-YLIDENE)CYCLOHEXENE


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 40
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -3.923 nHRing 0
Solubility: LogP 3.928 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 41.053
nHD 0 BPOL 24.077
QED 0.326
Synth 5.608
Natural Product Likeliness 0.782
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.022
HIA 0.317
CACO-2 -5.616
MDCK 0.00000642
BBB 0.454
PPB 0.923782
VDSS 1.562
FU 0.0309887
CYP1A2-inh 0.038
CYP1A2-sub 0.14
CYP2c19-inh 0.828
CYP2c19-sub 0.893
CYP2c9-inh 0.734
CYP2c9-sub 0.607
CYP2d6-inh 0.958
CYP2d6-sub 0.893
CYP3a4-inh 0.966
CYP3a4-sub 0.88
CL 8.311
T12 0.471
hERG 0.57
Ames 0.714
ROA 0.869
SkinSen 0.04
Carcinogencity 0.82
EI 0.005
Respiratory 0.394
NR-Aromatase 0.089
Antiviral Yes
Prediction 0.80714