Chemoinformaics analysis of 13-nor-trans-Eudesma-4(15),7-dien-11-one


Molecular Weight 204.313 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 13
Exact Molecular Weight 204.151 nRing 2
Solubility: LogS -3.037 nHRing 0
Solubility: LogP 2.831 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 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 1 No. of Arom Bond 0
nHA 1 APOL 37.5179
nHD 0 BPOL 20.9321
QED 0.597
Synth 4.492
Natural Product Likeliness 2.679
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.401
MDCK 0.0000195
BBB 0.914
PPB 0.854864
VDSS 0.925
FU 0.131648
CYP1A2-inh 0.123
CYP1A2-sub 0.898
CYP2c19-inh 0.301
CYP2c19-sub 0.885
CYP2c9-inh 0.159
CYP2c9-sub 0.394
CYP2d6-inh 0.05
CYP2d6-sub 0.885
CYP3a4-inh 0.697
CYP3a4-sub 0.328
CL 13.871
T12 0.44
hERG 0.005
Ames 0.01
ROA 0.064
SkinSen 0.077
Carcinogencity 0.22
EI 0.535
Respiratory 0.932
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.758501