Z-Asn-OH

Introduction

CAS No. :	2304-96-3	MDL No. :	MFCD00008035
Formula :	C12H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUCKRCGERFLLHP-VIFPVBQESA-N
M.W :	266.25	Pubchem ID :	75314
Synonyms :	Z-Asn-OH	Chemical Name :	Z-Asn-OH

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.6
TPSA :	118.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	19.0 mg/ml ; 0.0714 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.91 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.91 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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