3-DL-Cpa-OH

Introduction

CAS No. :	96539-87-6	MDL No. :	MFCD00237834
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDYAKYRBGLKMAK-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	229579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.94
TPSA :	63.32 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-1.12
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-1.53
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.09
Solubility :	193.0 mg/ml ; 1.23 mol/l
Class :	Highly soluble
Log S (Ali) :	0.28
Solubility :	300.0 mg/ml ; 1.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	50.6 mg/ml ; 0.322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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