(R)-3-(tert-Butyl)-4-(2,6-diisopropoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphole

Introduction

CAS No. :	1338454-38-8	MDL No. :	MFCD32641147
Formula :	C23H31O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	386.46	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.4
TPSA :	41.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	5.49
Log Po/w (WLOGP) :	6.18
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	6.84
Consensus Log Po/w :	5.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000911 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.000297 mg/ml ; 0.000000767 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.31
Solubility :	0.0000191 mg/ml ; 0.0000000493 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.14

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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