(S)-2-(((Benzyloxy)carbonyl)amino)-6-(isopropylamino)hexanoic acid

Introduction

CAS No. :	218938-55-7	MDL No. :	MFCD01318752
Formula :	C17H26N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEEYEPQZFFVRRW-HNNXBMFYSA-N
M.W :	322.40	Pubchem ID :	7006682
Synonyms :		Chemical Name :	(S)-2-(((Benzyloxy)carbonyl)amino)-6-(isopropylamino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.53
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	13.3 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	7.55 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.0118 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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