(R)-2-Amino-4-oxo-4-(tritylamino)butanoic acid hydrate

Introduction

CAS No. :	1998701-21-5	MDL No. :	MFCD00153423
Formula :	C23H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGSZZNPDVYLXAC-VEIFNGETSA-N
M.W :	392.45	Pubchem ID :	92043347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	110.02
TPSA :	101.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	2.18 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	6.68 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000504 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

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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