Chemoinformaics analysis of 1h-indene, 1-ethylidene-


Molecular Weight 164.292 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 164.156 nRing 2
Solubility: LogS -4.855 nHRing 0
Solubility: LogP 4.259 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 33.3759
nHD 0 BPOL 20.0641
QED 0.476
Synth 3.658
Natural Product Likeliness 2.248
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -4.469
MDCK 0.0000147
BBB 0.412
PPB 0.941624
VDSS 2.709
FU 0.0277294
CYP1A2-inh 0.739
CYP1A2-sub 0.846
CYP2c19-inh 0.465
CYP2c19-sub 0.916
CYP2c9-inh 0.245
CYP2c9-sub 0.759
CYP2d6-inh 0.191
CYP2d6-sub 0.835
CYP3a4-inh 0.167
CYP3a4-sub 0.255
CL 10.022
T12 0.158
hERG 0.009
Ames 0.022
ROA 0.033
SkinSen 0.518
Carcinogencity 0.167
EI 0.978
Respiratory 0.814
NR-Aromatase 0.102
Antiviral No
Prediction 0.765833