(S)-2-(2-(Diphenylphosphino)phenyl)-4-isopropyl-4,5-dihydrooxazole

Introduction

CAS No. :	148461-14-7	MDL No. :	MFCD03427599
Formula :	C24H24NOP	Boiling Point :	-
Linear Structure Formula :	(C6H5)2P(C6H4)C3H3NO(CH(CH3)2)	InChI Key :	OUQSAXROROGQEE-JOCHJYFZSA-N
M.W :	373.42	Pubchem ID :	9807779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.13
TPSA :	35.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	5.51
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	5.11
Log Po/w (SILICOS-IT) :	7.04
Consensus Log Po/w :	5.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.79
Solubility :	0.000606 mg/ml ; 0.00000162 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000367 mg/ml ; 0.000000982 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.68
Solubility :	0.000000778 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.96

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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