(R)-2-((tert-Butoxycarbonyl)amino)heptanoic acid

Introduction

CAS No. :	1821837-11-9	MDL No. :	MFCD06797559
Formula :	C12H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVQDXDHZJPGIIN-SECBINFHSA-N
M.W :	245.32	Pubchem ID :	25417098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.08
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.634 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0178 mg/ml ; 0.0000727 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.33 mg/ml ; 0.00542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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