(S)-Methyl 3-hydroxy-2-(tritylamino)propanoate

Introduction

CAS No. :	4465-44-5	MDL No. :	MFCD00192570
Formula :	C23H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXAWQKKSNNYYEK-NRFANRHFSA-N
M.W :	361.43	Pubchem ID :	7128367
Synonyms :		Chemical Name :	(S)-Methyl 3-hydroxy-2-(tritylamino)propanoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.74
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0143 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00787 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000132 mg/ml ; 0.0000000365 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.05

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

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