(S)-3-(4-Benzoylphenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Introduction

CAS No. :	104504-43-0	MDL No. :	MFCD00151886
Formula :	C21H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIQJNYPOWPXYIC-KRWDZBQOSA-N
M.W :	369.41	Pubchem ID :	7015809
Synonyms :		Chemical Name :	(S)-3-(4-Benzoylphenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.22
TPSA :	92.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0522 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-4.77
Solubility :	0.00632 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000954 mg/ml ; 0.00000258 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.22

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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