Chemoinformaics analysis of Scuterivulactone D


Molecular Weight 470.562 nRot 4
Heavy Atom Molecular Weight 436.29 nRig 24
Exact Molecular Weight 470.23 nRing 4
Solubility: LogS -4.076 nHRing 1
Solubility: LogP 3.178 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 73.375
nHD 3 BPOL 39.317
QED 0.5
Synth 5.006
Natural Product Likeliness 1.556
NR-PPAR-gamma 0.614
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.047
Pgp-sub 0.766
HIA 0.02
CACO-2 -5.213
MDCK 0.0000148
BBB 0.846
PPB 0.965556
VDSS 0.76
FU 0.0676466
CYP1A2-inh 0.178
CYP1A2-sub 0.205
CYP2c19-inh 0.09
CYP2c19-sub 0.156
CYP2c9-inh 0.295
CYP2c9-sub 0.842
CYP2d6-inh 0.158
CYP2d6-sub 0.106
CYP3a4-inh 0.605
CYP3a4-sub 0.277
CL 10.163
T12 0.728
hERG 0.232
Ames 0.005
ROA 0.554
SkinSen 0.599
Carcinogencity 0.09
EI 0.307
Respiratory 0.957
NR-Aromatase 0.84
Antiviral Yes
Prediction 0.914905