Chemoinformaics analysis of 8-(3,3-Dimethylallyl)Spatheliachromene


Molecular Weight 326.392 nRot 2
Heavy Atom Molecular Weight 304.216 nRig 18
Exact Molecular Weight 326.152 nRing 3
Solubility: LogS -3.098 nHRing 2
Solubility: LogP 5.857 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 51.2774
nHD 1 BPOL 26.4106
QED 0.826
Synth 3.26
Natural Product Likeliness 3.042
NR-PPAR-gamma 0.875
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.257
Pgp-sub 0.002
HIA 0.149
CACO-2 -4.659
MDCK 0.0000179
BBB 0.02
PPB 0.858562
VDSS 1.275
FU 0.0943036
CYP1A2-inh 0.798
CYP1A2-sub 0.728
CYP2c19-inh 0.809
CYP2c19-sub 0.465
CYP2c9-inh 0.833
CYP2c9-sub 0.859
CYP2d6-inh 0.689
CYP2d6-sub 0.275
CYP3a4-inh 0.505
CYP3a4-sub 0.219
CL 2.757
T12 0.175
hERG 0.009
Ames 0.068
ROA 0.956
SkinSen 0.527
Carcinogencity 0.886
EI 0.026
Respiratory 0.745
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.706872