(2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)acetic acid

Introduction

CAS No. :	361442-00-4	MDL No. :	MFCD16660445
Formula :	C17H27NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	325.40	Pubchem ID :	-
Synonyms :		Chemical Name :	(2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	84.72
TPSA :	95.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.583 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0678 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	3.74 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.22

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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