Chemoinformaics analysis of Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one


Molecular Weight 210.317 nRot 0
Heavy Atom Molecular Weight 188.141 nRig 12
Exact Molecular Weight 210.162 nRing 2
Solubility: LogS -2.332 nHRing 1
Solubility: LogP 2.535 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 37.9834
nHD 0 BPOL 24.6746
QED 0.614
Synth 4.213
Natural Product Likeliness 2.33
NR-PPAR-gamma 0.603
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.458
Pgp-sub 0
HIA 0.004
CACO-2 -4.683
MDCK 0.0000245
BBB 0.966
PPB 0.475677
VDSS 1.351
FU 0.55073
CYP1A2-inh 0.034
CYP1A2-sub 0.42
CYP2c19-inh 0.14
CYP2c19-sub 0.935
CYP2c9-inh 0.132
CYP2c9-sub 0.542
CYP2d6-inh 0.003
CYP2d6-sub 0.738
CYP3a4-inh 0.03
CYP3a4-sub 0.333
CL 14.541
T12 0.633
hERG 0.01
Ames 0.034
ROA 0.024
SkinSen 0.178
Carcinogencity 0.334
EI 0.16
Respiratory 0.639
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.807383