trans-2-Phenylcyclopropanamine hydrochloride

Introduction

CAS No. :	1986-47-6	MDL No. :	MFCD00063602
Formula :	C9H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	169.65	Pubchem ID :	-
Synonyms :	SKF 385 hydrochloride;Tranylcypromine (hydrochloride);trans-2-Phenylcyclopropylamine;2-PCPA;Tranylcypromine HCl	Chemical Name :	trans-2-Phenylcyclopropanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.58
TPSA :	26.02 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.361 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.57 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.719 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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