Chemoinformaics analysis of De-O-methyllasiodiplodin


Molecular Weight 278.348 nRot 0
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 278.152 nRing 2
Solubility: LogS -3.517 nHRing 1
Solubility: LogP 4.625 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 44.5974
nHD 2 BPOL 24.6746
QED 0.712
Synth 3.199
Natural Product Likeliness 1.485
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.809
MDCK 0.0000317
BBB 0.365
PPB 0.976003
VDSS 0.634
FU 0.0215697
CYP1A2-inh 0.962
CYP1A2-sub 0.349
CYP2c19-inh 0.842
CYP2c19-sub 0.071
CYP2c9-inh 0.576
CYP2c9-sub 0.959
CYP2d6-inh 0.928
CYP2d6-sub 0.542
CYP3a4-inh 0.5
CYP3a4-sub 0.096
CL 9.838
T12 0.728
hERG 0.02
Ames 0.067
ROA 0.028
SkinSen 0.877
Carcinogencity 0.085
EI 0.935
Respiratory 0.539
NR-Aromatase 0.473
Antiviral Yes
Prediction 0.57534