(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(1H-tetrazol-5-yl)butanoic acid

Introduction

CAS No. :	1464137-16-3	MDL No. :	MFCD26407301
Formula :	C20H19N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCVWFZXYTWJVIX-QGZVFWFLSA-N
M.W :	393.40	Pubchem ID :	71744138
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(1H-tetrazol-5-yl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.2
TPSA :	130.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0631 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-5.04
Solubility :	0.00356 mg/ml ; 0.00000905 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000529 mg/ml ; 0.00000135 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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