N-Formyl-Leu-OH

Introduction

CAS No. :	6113-61-7	MDL No. :	MFCD00055861
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFBHOAHFRNLZGN-LURJTMIESA-N
M.W :	159.18	Pubchem ID :	9880216
Synonyms :	N-Formyl-S-leucine;N-Formylleucine;NSC 334321	Chemical Name :	N-Formyl-Leu-OH

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.93
TPSA :	66.4 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	14.4 mg/ml ; 0.0901 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.26 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	48.3 mg/ml ; 0.303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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