3-(tert-Butyl)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphole

Introduction

CAS No. :	2414245-22-8	MDL No. :	MFCD32641173
Formula :	C21H27O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	358.41	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.11
TPSA :	41.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	6.64
Consensus Log Po/w :	4.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00309 mg/ml ; 0.00000863 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.0022 mg/ml ; 0.00000613 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.000021 mg/ml ; 0.0000000586 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.91

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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