Chemoinformaics analysis of 11-NORDRIM-8-EN-12-AL


Molecular Weight 206.329 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 12
Exact Molecular Weight 206.167 nRing 2
Solubility: LogS -4.736 nHRing 0
Solubility: LogP 3.971 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 0.597
Synth 4.072
Natural Product Likeliness 2.797
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0
HIA 0.004
CACO-2 -4.675
MDCK 0.0000151
BBB 0.169
PPB 0.91151
VDSS 0.903
FU 0.116792
CYP1A2-inh 0.248
CYP1A2-sub 0.784
CYP2c19-inh 0.703
CYP2c19-sub 0.9
CYP2c9-inh 0.474
CYP2c9-sub 0.908
CYP2d6-inh 0.091
CYP2d6-sub 0.814
CYP3a4-inh 0.249
CYP3a4-sub 0.258
CL 2.938
T12 0.246
hERG 0.019
Ames 0.033
ROA 0.027
SkinSen 0.898
Carcinogencity 0.276
EI 0.951
Respiratory 0.961
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.810431