1-(Boc-amino)cyclohexanecarboxylic Acid

Introduction

CAS No. :	115951-16-1	MDL No. :	MFCD00273427
Formula :	C12H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	URBHKVWOYIMKNO-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	2794744
Synonyms :		Chemical Name :	1-(Boc-amino)cyclohexanecarboxylic Acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.01
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.08 mg/ml ; 0.00443 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.111 mg/ml ; 0.000458 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.3 mg/ml ; 0.0136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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