Chemoinformaics analysis of (-)-10-Epi-alpha-cyperone


Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.405 nHRing 0
Solubility: LogP 3.565 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
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 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.607
Synth 3.919
Natural Product Likeliness 2.889
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.749
Pgp-sub 0
HIA 0.004
CACO-2 -4.754
MDCK 0.0000183
BBB 0.08
PPB 0.896793
VDSS 1.673
FU 0.11556
CYP1A2-inh 0.28
CYP1A2-sub 0.691
CYP2c19-inh 0.404
CYP2c19-sub 0.878
CYP2c9-inh 0.154
CYP2c9-sub 0.389
CYP2d6-inh 0.206
CYP2d6-sub 0.819
CYP3a4-inh 0.152
CYP3a4-sub 0.321
CL 4.347
T12 0.398
hERG 0.022
Ames 0.019
ROA 0.053
SkinSen 0.241
Carcinogencity 0.451
EI 0.841
Respiratory 0.948
NR-Aromatase 0.805
Antiviral Yes
Prediction 0.870764