128427-10-1 (S)-N-Boc-2-Aminobutane-1,4-diol

Introduction

CAS No. :	128427-10-1	MDL No. :	MFCD03093946
Formula :	C9H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLRRFBSWOIUAHZ-ZETCQYMHSA-N
M.W :	205.25	Pubchem ID :	2734850
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.21
TPSA :	78.79 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	47.2 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	13.4 mg/ml ; 0.0653 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	23.0 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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