Chemoinformaics analysis of 7,15-Epoxyprezizaane


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 16
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -4.885 nHRing 1
Solubility: LogP 4.314 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 4
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 0.568
Synth 5.857
Natural Product Likeliness 3.017
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0
HIA 0.004
CACO-2 -4.812
MDCK 0.0000268
BBB 0.568
PPB 0.951668
VDSS 1.515
FU 0.037199
CYP1A2-inh 0.163
CYP1A2-sub 0.625
CYP2c19-inh 0.266
CYP2c19-sub 0.939
CYP2c9-inh 0.305
CYP2c9-sub 0.315
CYP2d6-inh 0.043
CYP2d6-sub 0.784
CYP3a4-inh 0.349
CYP3a4-sub 0.326
CL 16.385
T12 0.09
hERG 0.016
Ames 0.022
ROA 0.073
SkinSen 0.353
Carcinogencity 0.087
EI 0.49
Respiratory 0.914
NR-Aromatase 0.422
Antiviral Yes
Prediction 0.830876