Chemoinformaics analysis of DIHYDROXYACIDISSIMINOL


Molecular Weight 427.541 nRot 11
Heavy Atom Molecular Weight 394.277 nRig 14
Exact Molecular Weight 427.236 nRing 2
Solubility: LogS -3.431 nHRing 0
Solubility: LogP 2.638 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 68.8642
nHD 4 BPOL 36.2798
QED 0.413
Synth 3.214
Natural Product Likeliness 0.475
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.366
Pgp-sub 0.643
HIA 0.632
CACO-2 -4.913
MDCK 0.0000239
BBB 0.538
PPB 0.951863
VDSS 1.42
FU 0.0149419
CYP1A2-inh 0.219
CYP1A2-sub 0.046
CYP2c19-inh 0.309
CYP2c19-sub 0.293
CYP2c9-inh 0.513
CYP2c9-sub 0.91
CYP2d6-inh 0.249
CYP2d6-sub 0.63
CYP3a4-inh 0.082
CYP3a4-sub 0.431
CL 9.858
T12 0.458
hERG 0.137
Ames 0.014
ROA 0.022
SkinSen 0.155
Carcinogencity 0.101
EI 0.011
Respiratory 0.03
NR-Aromatase 0.372
Antiviral Yes
Prediction 0.571623