(S)-3-(tert-Butyl)-4-(4',6'-dimethoxy-[1,1':3',1''-terphenyl]-5'-yl)-2,3-dihydrobenzo[d][1,3]oxaphos

Introduction

CAS No. :	2021201-99-8	MDL No. :	MFCD32641163
Formula :	C31H31O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNPLZIHZHBJCJB-PGUFJCEWSA-N
M.W :	482.55	Pubchem ID :	134580262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	148.05
TPSA :	41.28 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.74
Log Po/w (XLOGP3) :	7.14
Log Po/w (WLOGP) :	7.96
Log Po/w (MLOGP) :	5.2
Log Po/w (SILICOS-IT) :	8.8
Consensus Log Po/w :	6.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.44
Solubility :	0.0000175 mg/ml ; 0.0000000362 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.83
Solubility :	0.00000718 mg/ml ; 0.0000000149 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.38
Solubility :	0.000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.44

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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