(R)-3-(tert-Butyl)-4-(2,3,5,6-tetrahydrobenzo[1,2-b:5,4-b']difuran-8-yl)-2,3-dihydrobenzo[d][1,3]oxa

Introduction

CAS No. :	1835717-07-1	MDL No. :	MFCD31707607
Formula :	C21H23O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVBRAPIYTGCMEN-VWLOTQADSA-N
M.W :	354.38	Pubchem ID :	145710261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.88
TPSA :	41.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	6.52
Consensus Log Po/w :	4.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00623 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.0105 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.0000577 mg/ml ; 0.000000163 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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