Chemoinformaics analysis of SALVIA-4(14)-EN-1-ONE


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -3.702 nHRing 0
Solubility: LogP 3.39 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 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 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
QED 0.611
Synth 3.961
Natural Product Likeliness 2.469
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.003
CACO-2 -4.564
MDCK 0.000015
BBB 0.899
PPB 0.867447
VDSS 0.91
FU 0.149077
CYP1A2-inh 0.164
CYP1A2-sub 0.711
CYP2c19-inh 0.139
CYP2c19-sub 0.937
CYP2c9-inh 0.28
CYP2c9-sub 0.756
CYP2d6-inh 0.008
CYP2d6-sub 0.809
CYP3a4-inh 0.114
CYP3a4-sub 0.566
CL 14.676
T12 0.499
hERG 0.02
Ames 0.024
ROA 0.057
SkinSen 0.044
Carcinogencity 0.667
EI 0.222
Respiratory 0.869
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.915838