12-Amino-1-dodecanol

Introduction

CAS No. :	67107-87-3	MDL No. :	MFCD01851111
Formula :	C12H27NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIWXYWWVCBRBCJ-UHFFFAOYSA-N
M.W :	201.35	Pubchem ID :	5182020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.67
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.348 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00673 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0313 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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