(1S,2S)-2-Amino-1-(4-aminophenyl)propane-1,3-diol

Introduction

CAS No. :	50961-68-7	MDL No. :	MFCD00238534
Formula :	C9H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOSHJSFGXZIFCZ-IUCAKERBSA-N
M.W :	182.22	Pubchem ID :	929249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	50.46
TPSA :	92.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	-0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	76.6 mg/ml ; 0.421 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	95.7 mg/ml ; 0.525 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	17.0 mg/ml ; 0.0931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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