Methyl L-phenylalanyl-L-phenylalaninate hydrochloride

Introduction

CAS No. :	38017-65-1	MDL No. :	MFCD00190986
Formula :	C19H23ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVAWZIWMXQMICB-QJHJCNPRSA-N
M.W :	362.85	Pubchem ID :	11508813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.7
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.125 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0439 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00111 mg/ml ; 0.00000306 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

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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