Chemoinformaics analysis of trans-4-Hydroxymethyl-D-proline


Molecular Weight 770.086 nRot 40
Heavy Atom Molecular Weight 689.446 nRig 1
Exact Molecular Weight 769.562 nRing 0
Solubility: LogS -0.342 nHRing 0
Solubility: LogP 0.624 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 133 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 43 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 136.299
nHD 1 BPOL 97.3726
QED 0.55
Synth 2.89
Natural Product Likeliness 1.149
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.408
MDCK 0.0000368
BBB 0.989
PPB 0.0899155
VDSS 0.833
FU 0.759577
CYP1A2-inh 0.036
CYP1A2-sub 0.828
CYP2c19-inh 0.031
CYP2c19-sub 0.855
CYP2c9-inh 0.007
CYP2c9-sub 0.162
CYP2d6-inh 0.003
CYP2d6-sub 0.265
CYP3a4-inh 0.017
CYP3a4-sub 0.311
CL 7.506
T12 0.814
hERG 0.03
Ames 0.03
ROA 0.018
SkinSen 0.086
Carcinogencity 0.037
EI 0.927
Respiratory 0.018
NR-Aromatase 0.18
Antiviral Yes
Prediction 0.733394