(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-trityl-2H-tetrazol-5-yl)propanoic acid

Introduction

CAS No. :	1446478-15-4	MDL No. :	MFCD27922152
Formula :	C38H31N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUCHMEWCGJMNQC-UMSFTDKQSA-N
M.W :	621.68	Pubchem ID :	72698639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	35
Fraction Csp3 :	0.13
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	175.64
TPSA :	119.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	7.65
Log Po/w (WLOGP) :	6.05
Log Po/w (MLOGP) :	5.17
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	5.66

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.27
Solubility :	0.00000332 mg/ml ; 0.0000000053 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.99
Solubility :	0.0000000631 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.98
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.59

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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