179324-87-9|(R)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]diox

Introduction

CAS No. :	179324-87-9	MDL No. :	MFCD10566030
Formula :	C17H29BF3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRFQKJZNJYTMNI-CDVUYJLHSA-N
M.W :	379.22	Pubchem ID :	44244713
Synonyms :		Chemical Name :	(R)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine 2,2,2-trifluoroacetate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.03
TPSA :	81.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.365 mg/ml ; 0.000961 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.327 mg/ml ; 0.000863 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.755 mg/ml ; 0.00199 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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