3-(Aminomethyl)cyclohexanol

Introduction

CAS No. :	116650-26-1	MDL No. :	MFCD07786652
Formula :	C7H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFTIZANRIDXCBN-UHFFFAOYSA-N
M.W :	129.20	Pubchem ID :	23009844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.52
TPSA :	46.25 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	28.5 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	28.4 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	39.2 mg/ml ; 0.303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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