Chemoinformaics analysis of (2S,4R)-2-AMINO-6-(DIAMINOMETHYLIDENEAMINO)-4-HYDROXYHEXANOIC ACID


Molecular Weight 204.23 nRot 6
Heavy Atom Molecular Weight 188.102 nRig 0
Exact Molecular Weight 204.122 nRing 0
Solubility: LogS -0.75 nHRing 0
Solubility: LogP 1.379 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 29.1647
nHD 5 BPOL 16.3493
QED 0.513
Synth 1.566
Natural Product Likeliness 1.073
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.07
HIA 0.004
CACO-2 -4.143
MDCK 0.0000283
BBB 0.99
PPB 0.320315
VDSS 0.937
FU 0.679589
CYP1A2-inh 0.494
CYP1A2-sub 0.817
CYP2c19-inh 0.048
CYP2c19-sub 0.488
CYP2c9-inh 0.023
CYP2c9-sub 0.434
CYP2d6-inh 0.006
CYP2d6-sub 0.134
CYP3a4-inh 0.009
CYP3a4-sub 0.146
CL 8.981
T12 0.798
hERG 0.032
Ames 0.009
ROA 0.129
SkinSen 0.478
Carcinogencity 0.311
EI 0.993
Respiratory 0.045
NR-Aromatase 0.007
Antiviral No
Prediction 0.859012