(S)-4-(tert-Butyl)-2-(2-(diphenylphosphino)phenyl)-4,5-dihydrooxazole

Introduction

CAS No. :	148461-16-9	MDL No. :	MFCD09998277
Formula :	C25H26NOP	Boiling Point :	-
Linear Structure Formula :	(C6H5)2PC6H4(CNCH(C(CH3)3)CH2O)	InChI Key :	DMOLTNKQLUAXPI-HSZRJFAPSA-N
M.W :	387.45	Pubchem ID :	9937955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.68
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	5.9
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	5.32
Log Po/w (SILICOS-IT) :	7.28
Consensus Log Po/w :	5.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.000304 mg/ml ; 0.000000785 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.41
Solubility :	0.00015 mg/ml ; 0.000000387 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.06
Solubility :	0.00000034 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.07

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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