4-Amino-4-(p-tolyl)butanoic acid hydrochloride

Introduction

CAS No. :	1810070-01-9	MDL No. :	MFCD28986164
Formula :	C11H16ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UEXGINOZWJGYAC-UHFFFAOYSA-N
M.W :	229.70	Pubchem ID :	91844845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.24
TPSA :	63.32 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 :	No
Log Kp (skin permeation) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	22.3 mg/ml ; 0.0971 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	88.6 mg/ml ; 0.386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.501 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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