Chemoinformaics analysis of 1,2-Epoxy-1,2,5.9,9-pentamethyl-spiro(3.5)non-5-ene


Molecular Weight 190.33 nRot 0
Heavy Atom Molecular Weight 168.154 nRig 11
Exact Molecular Weight 190.172 nRing 2
Solubility: LogS -5.239 nHRing 0
Solubility: LogP 4.753 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 38.0494
nHD 0 BPOL 22.0706
QED 0.499
Synth 4.937
Natural Product Likeliness 2.455
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.27
Pgp-sub 0
HIA 0.004
CACO-2 -4.479
MDCK 0.0000164
BBB 0.908
PPB 0.915316
VDSS 2.535
FU 0.0685838
CYP1A2-inh 0.285
CYP1A2-sub 0.644
CYP2c19-inh 0.282
CYP2c19-sub 0.93
CYP2c9-inh 0.19
CYP2c9-sub 0.779
CYP2d6-inh 0.019
CYP2d6-sub 0.862
CYP3a4-inh 0.145
CYP3a4-sub 0.24
CL 11.407
T12 0.066
hERG 0.005
Ames 0.029
ROA 0.117
SkinSen 0.061
Carcinogencity 0.486
EI 0.926
Respiratory 0.55
NR-Aromatase 0.122
Antiviral Yes
Prediction 0.740433