Chemoinformaics analysis of 13-nor-Eudesm-5-en-11-one


Molecular Weight 206.329 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 12
Exact Molecular Weight 206.167 nRing 2
Solubility: LogS -3.571 nHRing 0
Solubility: LogP 3.549 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 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 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 1 No. of Arom Bond 0
nHA 1 APOL 38.8514
nHD 0 BPOL 22.9386
QED 0.638
Synth 4.107
Natural Product Likeliness 2.123
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.465
Pgp-sub 0
HIA 0.003
CACO-2 -4.566
MDCK 0.0000129
BBB 0.272
PPB 0.940207
VDSS 0.808
FU 0.0724126
CYP1A2-inh 0.594
CYP1A2-sub 0.885
CYP2c19-inh 0.534
CYP2c19-sub 0.897
CYP2c9-inh 0.4
CYP2c9-sub 0.472
CYP2d6-inh 0.227
CYP2d6-sub 0.67
CYP3a4-inh 0.234
CYP3a4-sub 0.425
CL 5.72
T12 0.286
hERG 0.044
Ames 0.021
ROA 0.079
SkinSen 0.938
Carcinogencity 0.682
EI 0.468
Respiratory 0.9
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.808431