1073666-54-2 (S)-3-Aminobutanenitrile hydrochloride

Introduction

CAS No. :	1073666-54-2	MDL No. :	MFCD18651598
Formula :	C4H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YUOMYYHJZHVWDF-WCCKRBBISA-N
M.W :	120.58	Pubchem ID :	91933721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.76
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	26.8 mg/ml ; 0.222 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	18.5 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	55.5 mg/ml ; 0.46 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine