Chemoinformaics analysis of 6,12-Epoxyspiroax-4-ene


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.721 nHRing 1
Solubility: LogP 4.394 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.564
Synth 5.154
Natural Product Likeliness 2.869
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0
HIA 0.004
CACO-2 -4.646
MDCK 0.0000216
BBB 0.622
PPB 0.958361
VDSS 1.198
FU 0.0391926
CYP1A2-inh 0.158
CYP1A2-sub 0.326
CYP2c19-inh 0.104
CYP2c19-sub 0.913
CYP2c9-inh 0.117
CYP2c9-sub 0.101
CYP2d6-inh 0.042
CYP2d6-sub 0.649
CYP3a4-inh 0.495
CYP3a4-sub 0.329
CL 14.996
T12 0.102
hERG 0.033
Ames 0.016
ROA 0.106
SkinSen 0.304
Carcinogencity 0.32
EI 0.352
Respiratory 0.347
NR-Aromatase 0.077
Antiviral Yes
Prediction 0.880709