(S)-1-Methyl-3,3-diphenylhexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Introduction

CAS No. :	112022-81-8	MDL No. :	MFCD00078439
Formula :	C18H20BNO	Boiling Point :	-
Linear Structure Formula :	(C6H5)2C5H7NBOCH3	InChI Key :	VMKAFJQFKBASMU-KRWDZBQOSA-N
M.W :	277.17	Pubchem ID :	2734713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.29
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.00981 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0221 mg/ml ; 0.0000797 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.00077 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.13

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	N/A
Hazard Statements:	H302-H318	Packing Group:	N/A
GHS Pictogram:

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