2-Phenylmorpholine

Introduction

CAS No. :	23972-41-0	MDL No. :	MFCD01713554
Formula :	C10H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLNGFYDJXZZFJP-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	91101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.52
TPSA :	21.26 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.28 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.6 mg/ml ; 0.0709 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.143 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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