(S)-tert-Butyl 2-amino-4-oxo-4-(tritylamino)butanoate

Introduction

CAS No. :	1998700-98-3	MDL No. :	MFCD30475843
Formula :	C27H30N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKBJPGWJMCFUFR-QHCPKHFHSA-N
M.W :	430.54	Pubchem ID :	122173563
Synonyms :		Chemical Name :	(S)-tert-Butyl 2-amino-4-oxo-4-(tritylamino)butanoate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.75
TPSA :	81.42 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 :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00567 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00117 mg/ml ; 0.00000271 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.37
Solubility :	0.00000185 mg/ml ; 0.0000000043 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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