H-D-1-Nal-OH

Introduction

CAS No. :	78306-92-0	MDL No. :	MFCD00038544
Formula :	C13H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFYAYGJCPXRNBL-GFCCVEGCSA-N
M.W :	215.25	Pubchem ID :	6950505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.01
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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	9.74 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	40.5 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0609 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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