(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol hydrochloride

Introduction

CAS No. :	112960-16-4	MDL No. :	MFCD06858201
Formula :	C14H20ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCFXOTRONMKUJB-QMDUSEKHSA-N
M.W :	285.77	Pubchem ID :	11957668
Synonyms :	PD128907 HCl	Chemical Name :	(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.4
TPSA :	41.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0994 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.141 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.494 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.45

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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