Chemoinformaics analysis of 3-Acetoxyamorpha-4,7(11)-dien-8-one


Molecular Weight 276.376 nRot 1
Heavy Atom Molecular Weight 252.184 nRig 14
Exact Molecular Weight 276.173 nRing 2
Solubility: LogS -3.046 nHRing 0
Solubility: LogP 3.132 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 46.799
nHD 0 BPOL 27.549
QED 0.418
Synth 4.34
Natural Product Likeliness 2.238
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.95
Pgp-sub 0.077
HIA 0.08
CACO-2 -4.56
MDCK 0.0000153
BBB 0.727
PPB 0.920909
VDSS 1.579
FU 0.085076
CYP1A2-inh 0.173
CYP1A2-sub 0.146
CYP2c19-inh 0.318
CYP2c19-sub 0.899
CYP2c9-inh 0.305
CYP2c9-sub 0.078
CYP2d6-inh 0.011
CYP2d6-sub 0.178
CYP3a4-inh 0.503
CYP3a4-sub 0.637
CL 7.725
T12 0.274
hERG 0.016
Ames 0.103
ROA 0.259
SkinSen 0.091
Carcinogencity 0.101
EI 0.04
Respiratory 0.955
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.685788