[1-[(Boc-amino)methyl]cyclopropyl]methanol

Introduction

CAS No. :	153248-46-5	MDL No. :	MFCD09031543
Formula :	C10H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQILLQJICWRVRV-UHFFFAOYSA-N
M.W :	201.26	Pubchem ID :	11701224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.49
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	11.9 mg/ml ; 0.0592 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.37 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.59 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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